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1-cyclohexene-1-carboxylic Acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, Ethyl Ester, (3r,4r,5s)-

UUID 56c815f9-17ff-4c8d-9661-4abc35ba7821
Flow Object IDfo-282609b1bd471883
Source EF 3.1
Context Environmental → Water → Unknown
CAS Numbers 204255-06-1
EC Numbers 433-320-8
prefLabel
Language Value Provenance
en 1-cyclohexene-1-carboxylic Acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, Ethyl Ester, (3r,4r,5s)-
altLabel ⓘ
Language Value Provenance
en 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, (3<em>R</em>,4<em>R</em>,5<em>S</em>)-
en 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, [3<em>R</em>-(3α,4β,5α)]-
en Ethyl (3R,4R,5S)-4-acetamido-5-azido-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate
References
Shared Properties
Predicate Value
InChIKey MPTCBJSPQVJIPZ-RRFJBIMHSA-N, MPTCBJSPQVJIPZ-UHFFFAOYSA-N, MPTCBJSPQVJIPZ-ZHDDOTHNSA-N
InChI InChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21), InChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21)/t13-,14+,15+/m0/s1, InChI=1S/C16H26N4O4/c1-5-12(6-2)24-14-9-11(16(22)23-7-3)8-13(19-20-17)15(14)18-10(4)21/h9,12-15H,5-8H2,1-4H3,(H,18,21)/t13-,14?,15+/m0/s1
IUPAC name (3R,4R,5S)-4-acetamido-5-azido-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid ethyl ester, (3R,4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxy-1-cyclohexenecarboxylic acid ethyl ester, (4R,5S)-4-acetamido-5-azido-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid ethyl ester, (4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxy-1-cyclohexenecarboxylic acid ethyl ester, 4-acetamido-5-azido-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid ethyl ester, 4-acetamido-5-azido-3-pentan-3-yloxy-1-cyclohexenecarboxylic acid ethyl ester, ethyl (3R,4R,5S)-4-acetamido-5-azido-3-(1-ethylpropoxy)cyclohexene-1-carboxylate, ethyl (3R,4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxy-cyclohexene-1-carboxylate, ethyl (3R,4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate, ethyl (4R,5S)-4-acetamido-5-azido-3-(1-ethylpropoxy)cyclohexene-1-carboxylate, ethyl (4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxy-cyclohexene-1-carboxylate, ethyl (4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate, ethyl 4-acetamido-5-azido-3-(1-ethylpropoxy)cyclohexene-1-carboxylate, ethyl 4-acetamido-5-azido-3-pentan-3-yloxy-cyclohexene-1-carboxylate, ethyl 4-acetamido-5-azido-3-pentan-3-yloxycyclohexene-1-carboxylate
Molecular formula C16H26N4O4
SMILES CCC(CC)OC1C=C(CC(C1NC(=O)C)N=[N+]=[N-])C(=O)OCC, CCC(CC)OC1C=C(C[C@@H]([C@H]1NC(=O)C)N=[N+]=[N-])C(=O)OCC, CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N=[N+]=[N-])C(=O)OCC

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 56c815f9-17ff-4c8d-9661-4abc35ba7821 1-cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, (3r,4r,5s)-

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 1-cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, (3r,4r,5s)- Emissions/Emissions to water/Emissions to water, unspecified kg exactMatch —

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 1 — consensus_match group_key=1-cyclohexene-1-carboxylicacid,4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-,ethylester,(3r,4r,5s)-||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); cas=204255-06-1; added Common Chemistry CAS names as altLabel: 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, (3<em>R</em>,4<em>R</em>,5<em>S</em>)-, 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, [3<em>R</em>-(3α,4β,5α)]-, Ethyl (3R,4R,5S)-4-acetamido-5-azido-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate; object_uuid=fo-282609b1bd471883
cas_match_labels 1 — consensus_match group_key=1-cyclohexene-1-carboxylicacid,4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-,ethylester,(3r,4r,5s)-||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); group_sources=['pubchem']; cas_sources={'204255-06-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-282609b1bd471883: {'204255-06-1': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, (3<em>R</em>,4<em>R</em>,5<em>S</em>)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:204255-06-1', 'https://commonchemistry.cas.org/detail?cas_rn=204255-06-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, [3<em>R</em>-(3α,4β,5α)]-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:204255-06-1', 'https://commonchemistry.cas.org/detail?cas_rn=204255-06-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ethyl (3R,4R,5S)-4-acetamido-5-azido-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:204255-06-1', 'https://commonchemistry.cas.org/detail?cas_rn=204255-06-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=1-cyclohexene-1-carboxylicacid,4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-,ethylester,(3r,4r,5s)-||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); cas=204255-06-1; added Common Chemistry CAS names as altLabel: 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, (3<em>R</em>,4<em>R</em>,5<em>S</em>)-, 1-Cyclohexene-1-carboxylic acid, 4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-, ethyl ester, [3<em>R</em>-(3α,4β,5α)]-, Ethyl (3R,4R,5S)-4-acetamido-5-azido-3-(1-ethylpropoxy)-1-cyclohexene-1-carboxylate; object_uuid=fo-282609b1bd471883
cas_match_labels None {'204255-06-1': 'exactMatch'} group_key=1-cyclohexene-1-carboxylicacid,4-(acetylamino)-5-azido-3-(1-ethylpropoxy)-,ethylester,(3r,4r,5s)-||dimension=Environmental > media=Air > strata=Ground level > population_density=Urban (>1000 people/square mile); group_sources=['pubchem']; cas_sources={'204255-06-1': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-282609b1bd471883: {'204255-06-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "(3R,4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxy-1-cyclohexenecarboxylic acid ethyl ester",
        "(4R,5S)-4-acetamido-5-azido-3-(1-ethylpropoxy)cyclohexene-1-carboxylic acid ethyl ester",
        "(4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxy-1-cyclohexenecarboxylic acid ethyl ester",
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        "ethyl (3R,4R,5S)-4-acetamido-5-azido-3-pentan-3-yloxy-cyclohexene-1-carboxylate",
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        "ethyl (4R,5S)-4-acetamido-5-azido-3-(1-ethylpropoxy)cyclohexene-1-carboxylate",
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