chempirical

Gabapentin

C9H17NO2CAS 60142-96-3171.24 g/mol

Open in Covalent MOL file
H2NOHO
Carboxylic acidPrimary amine

Properties

Molecular formula
C9H17NO2
Molar mass
171.24 g/mol
Exact mass
171.1259 Da
Melting point
162–166 °C
logP
1.37Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
3

Identifiers

CAS number
60142-96-3
SMILES
NCC1(CC(=O)O)CCCCC1
InChIKey
UGJMXCAKCUNAIE-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

22 names · show all
  • Cyclohexaneacetic acid, 1-(aminomethyl)-
  • 1-(Aminomethyl)cyclohexaneacetic acid
  • CI 945
  • Go 3450
  • GOE 2450
  • Neurontin
  • GOE 3450
  • Gabapen
  • Bexal
  • Gabamox
  • Generis
  • 2-[1-(Aminomethyl)cyclohexyl]acetic acid
  • Conventin
  • Neuronyin
  • Neuril
  • Convalis
  • Gabarone
  • Gralise
  • Nupentin
  • Fanatrex
  • Sigma G 154
  • (1-Aminomethyl-cyclohexyl)-acetic acid

Work with Gabapentin

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 acid4355-11-773 % similar 1,1-Cyclopentanediacetic acid16713-66-969 % similar 1,1-Cyclohexanediacetic acid monoamide99189-60-358 % similar 1-(Mercaptomethyl)cyclopropaneacetic acid162515-68-647 % similar 1-Cyanocyclohexaneacetic acid133481-09-146 % similar Glycine56-40-643 % similar 1-Adamantaneacetic acid4942-47-642 % similar 1,3-Adamantanediacetic acid17768-28-440 % similar

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

Same formula

Ethyl N-piperidinylacetate23853-10-3 (Diethylamino)ethyl acrylate2426-54-2 (3S,4S)-4-(2-Methylpropyl)-3-pyrrolidinecarboxylic acid261896-40-6 L-Proline 1,1-dimethylethyl ester2812-46-6 Ethyl 1-methyl-2-piperidinecarboxylate30727-18-5 Ethyl 1-methyl-3-piperidinecarboxylate5166-67-6 Ethyl (2R,4R)-4-methyl-2-piperidinecarboxylate74892-82-3 1,1-Dimethylethyl 1-pyrrolidinecarboxylate86953-79-9

Elsewhere

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