Molecule ID: 216866

IUPAC Name: ethyl (1S,2R)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate

Description: The molecule is a ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. Dextilidine is a prodrug for (1S,2R)-nortilidine, being metabolised to it by the liver. It has a role as a drug metabolite and an opioid analgesic. It is an enantiomer of a (1R,2S)-nortilidine.

SMILES: CCOC(=O)[C@]1(c2ccccc2)CCC=C[C@H]1NC

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

InChI: InChI=1S/C16H21NO2/c1-3-19-15(18)16(13-9-5-4-6-10-13)12-8-7-11-14(16)17-2/h4-7,9-11,14,17H,3,8,12H2,1-2H3/t14-,16+/m1/s1

Molecular Properties:
- Polar Surface Area: 38.3 Ų
- LogP: 3.1