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BCG

Summary
Name:3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO[3.2.1]OCTANE-2-CARBOXYLIC ACID
Synonyms:BENZOYLECGONINE
Formula:C16 H19 N O4
Formal charge:0
Formula weight:289.326 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid
OpenEye OEToolkits1.5.0(1R,2R,3S,5S,8S)-8-methyl-3-(phenylcarbonyloxy)-8-azabicyclo[3.2.1]octane-2-carboxylic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
SMILES_CANONICALCACTVS3.341CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O
SMILESCACTVS3.341CN1[CH]2CC[CH]1[CH]([CH](C2)OC(=O)c3ccccc3)C(O)=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O
SMILESOpenEye OEToolkits1.5.0CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)O
InChIInChI1.03InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChIKeyInChI1.03GVGYEFKIHJTNQZ-RFQIPJPRSA-N

218500

PDB entries from 2024-04-17

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