Molecule ID: 46878490

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

Description: The molecule is the conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate acid of an ecgonine methyl ester.

SMILES: COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C

SELFIES: [C][O][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C@@H1][Branch1][=Branch1][C][C@@H1][Ring1][#Branch1][O][NH1+1][Ring1][Branch2][C]

InChI: InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/p+1/t6-,7+,8-,9+/m0/s1

Molecular Properties:
- Polar Surface Area: 51.0 Ų
- LogP: 0.6