chempirical

Gabapentin enacarbil

C16H27NO6CAS 478296-72-9329.39 g/mol

Open in Covalent MOL file
OOOONHOHO
AcetalCarboxylic acidEster

Properties

Molecular formula
C16H27NO6
Molar mass
329.39 g/mol
Exact mass
329.1838 Da
Melting point
65 °C
logP
2.89Crippen estimate
Polar surface area
105.4 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
7

Identifiers

CAS number
478296-72-9
SMILES
CC(OC(=O)C(C)C)OC(O)=NCC1(CC(=O)O)CCCCC1
InChIKey
TZDUHAJSIBHXDL-UHFFFAOYSA-N
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)

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Names and synonyms

6 names
  • Cyclohexaneacetic acid, 1-[[[[1-(2-methyl-1-oxopropoxy)ethoxy]carbonyl]amino]methyl]-
  • 1-[[[[1-(2-Methyl-1-oxopropoxy)ethoxy]carbonyl]amino]methyl]cyclohexaneacetic acid
  • XP 13512
  • Horizant
  • Regnite
  • 1-[[(1-(Isobutanoyloxy)ethoxy)carbonyl]aminomethyl]cyclohex-1-ylacetic acid

Work with Gabapentin enacarbil

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,1-Cyclohexanediacetic acid4355-11-745 % similar 1,1-Cyclopentanediacetic acid16713-66-943 % similar 1,1-Cyclohexanediacetic acid monoamide99189-60-339 % similar Gabapentin60142-96-338 % similar 2-Azaspiro[4.5]decan-3-one64744-50-935 % similar N-(tert-Butyloxycarbonyl)-L-isoleucine N-hydroxysuccinimide ester3392-08-331 % similar 6-[(tert-Butoxycarbonyl)amino]hexanoic acid6404-29-131 % similar tert-Butyloxycarbonyl-L-alanine-N-hydroxysuccinimide3392-05-030 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Cyclohexyl hydrogen N-[(1,1-dimethylethoxy)carbonyl]-L-glutamate73821-97-3

Elsewhere

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