CHEBI:174315 - Cocaethylene

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Cocaethylene
ChEBI ID CHEBI:174315
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C18H23NO4
Net Charge 0
Average Mass 317.385
Monoisotopic Mass 317.16271
InChI InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15-,16+/m0/s1
InChIKey NMPOSNRHZIWLLL-XUWVNRHRSA-N
SMILES O([C@@H]1[C@@H]([C@@]2(N([C@@](CC2)(C1)[H])C)[H])C(OCC)=O)C(=O)C3=CC=CC=C3
ChEBI Ontology
Outgoing Cocaethylene (CHEBI:174315) is a benzoate ester (CHEBI:36054)
IUPAC Name
ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Manual Xref Database
559082 ChemSpider
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Registry Number Type Source
529-38-4 CAS Registry Number ChemIDplus