Octahydroindole-2-carboxylic acid

C₉H₁₅NO₂CAS 80828-13-3169.22 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine

Properties

Molecular formula: C₉H₁₅NO₂
Molar mass: 169.22 g/mol
Exact mass: 169.1103 Da
logP: 0.99Crippen estimate
Polar surface area: 49.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

80828-13-3

SMILES

C1CCC2C(C1)CC(N2)C(=O)O

InChIKey

CQYBNXGHMBNGCG-UHFFFAOYSA-N

InChI

InChI=1S/C9H15NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h6-8,10H,1-5H2,(H,11,12)

Weigh it out

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

Names and synonyms

1 names

Octahydro-1H-indole-2-carboxylic acid

Work with Octahydroindole-2-carboxylic acid

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(2S,3AS,7aS)-Octahydroindole-2-carboxylic acid80875-98-5Defined stereoisomer

Similar compounds

(4S)-4-Cyclohexyl-L-proline103201-78-157 % similar trans-4-Cyclohexyl-L-proline hydrochloride90657-55-953 % similar (+)-Pipecolic acid1723-00-852 % similar Pipecolic acid3105-95-152 % similar Pipecolic acid4043-87-252 % similar Pipecolic acid535-75-152 % similar Proline147-85-348 % similar D-Proline344-25-248 % similar

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

Same formula

N-(1,1-Dimethyl-3-oxobutyl)-2-propenamide2873-97-4 (E)-Ethyl 3-(pyrrolidin-1-yl)acrylate65651-80-1 N-(tert-Butoxycarbonyl)-2,5-dihydro-1H-pyrrole73286-70-1 Aceclidine827-61-2 4-(2-Methylpropyl)piperidine-2,6-dione916982-10-0

Elsewhere

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