Molecule ID: 9883933

IUPAC Name: 2-[1-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]cyclohexyl]acetic acid

Description: The molecule is a carbamate ester that is the N-[1-(isobutyryloxy)ethoxy]carbonyl derivative of [1-(aminomethyl)cyclohexyl]acetic acid. The prodrug for gabapentin, used for treatment of neuropathic pain and restless legs syndrome. It has a role as a prodrug, an anticonvulsant and a calcium channel blocker. It is a monocarboxylic acid, a carbamate ester, a carboxylic ester and an acetal. It derives from a gamma-aminobutyric acid and a gabapentin.

SMILES: CC(OC(=O)C(C)C)OC(O)=NCC1(CC(=O)O)CCCCC1

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

InChI: InChI=1S/C16H27NO6/c1-11(2)14(20)22-12(3)23-15(21)17-10-16(9-13(18)19)7-5-4-6-8-16/h11-12H,4-10H2,1-3H3,(H,17,21)(H,18,19)

Molecular Properties:
- Polar Surface Area: 102.0 Ų
- LogP: 3.1