Molecule ID: 446220

IUPAC Name: methyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

Description: The molecule is a tropane alkaloid obtained from leaves of the South American shrub Erythroxylon coca. It has a role as a local anaesthetic, a central nervous system stimulant, a sodium channel blocker, an adrenergic uptake inhibitor, a dopamine uptake inhibitor, a serotonin uptake inhibitor, a sympathomimetic agent, a vasoconstrictor agent, a xenobiotic, an environmental contaminant, a plant metabolite and a mouse metabolite. It is a methyl ester, a benzoate ester, a tertiary amino compound and a tropane alkaloid. It is a conjugate base of a cocaine(1+).

SMILES: COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C

SELFIES: [C][O][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][C][C][C@H1][Ring1][S][N][Ring1][Branch1][C]

InChI: InChI=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

Molecular Properties:
- Polar Surface Area: 55.8 Ų
- LogP: 2.3