Molecule ID: 91460

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

Description: The molecule is a tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine. It has a role as a metabolite and a mouse metabolite. It is a tropane alkaloid and a 2-hydroxy monocarboxylic acid.

SMILES: CN1[C@H]2CC[C@@H]1[C@@H](C(=O)O)[C@@H](O)C2

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

InChI: InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5-,6+,7-,8+/m0/s1

Molecular Properties:
- Polar Surface Area: 60.8 Ų
- LogP: -1.8