COC

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Summary

Name:COCAINE
Formula:C17 H21 N O4
Formal charge:0
Molecular weight:303.353 Da
Component type:NON-POLYMER

Chemical Identifiers

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

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC)C3C1N(C)C(CC1)CC3OC(=O)c2ccccc2
SMILES_CANONICALCACTVS3.341COC(=O)[C@H]1[C@H](C[C@@H]2CC[C@H]1N2C)OC(=O)c3ccccc3
SMILESCACTVS3.341COC(=O)[CH]1[CH](C[CH]2CC[CH]1N2C)OC(=O)c3ccccc3
SMILES_CANONICALOpenEye OEToolkits1.5.0C[N@]1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)OC
SMILESOpenEye OEToolkits1.5.0CN1C2CCC1C(C(C2)OC(=O)c3ccccc3)C(=O)OC
InChIInChI1.03InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChIKeyInChI1.03ZPUCINDJVBIVPJ-LJISPDSOSA-N