Molecule ID: 70698392

IUPAC Name: 4-[[(3S)-3-(dimethylcarbamoyl)-1-bicyclo[2.2.2]octanyl]carbamoyloxymethyl]benzoic acid

Description: The molecule is a carbamate ester, the structure of which is that of carbamic acid esterified with 4-carboxybenzyl alcohol and substituted on nitrogen by a 3-(dimethylcarbamoyl)bicyclo[2.2.2]oct-1-yl group. It is a carbamate ester, a member of benzoic acids and a dicarboxylic acid monoamide.

SMILES: CN(C)C(=O)[C@H]1CC2(N=C(O)OCc3ccc(C(=O)O)cc3)CCC1CC2

SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][O][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][Ring2]

InChI: InChI=1S/C20H26N2O5/c1-22(2)17(23)16-11-20(9-7-14(16)8-10-20)21-19(26)27-12-13-3-5-15(6-4-13)18(24)25/h3-6,14,16H,7-12H2,1-2H3,(H,21,26)(H,24,25)/t14?,16-,20?/m0/s1

Molecular Properties:
- Polar Surface Area: 95.9 Ų
- LogP: 1.9