chempirical

(2S,3AS,7aS)-2-carboxyoctahydroindole

C9H15NO2CAS 80875-98-5169.22 g/mol

Open in Covalent MOL file
OOHNH
Carboxylic acidSecondary amine

Properties

Molecular formula
C9H15NO2
Molar mass
169.22 g/mol
Exact mass
169.1103 Da
Melting point
267–269 °C
logP
0.99Crippen estimate
Polar surface area
49.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
1
Stereocentres
S, S, Sin SMILES atom order

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
80875-98-5
SMILES
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1
InChIKey
CQYBNXGHMBNGCG-FXQIFTODSA-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)/t6-,7-,8-/m0/s1

Weigh it out

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

Names and synonyms

6 names
  • 2-Carboxyoctahydroindole, (2S,3aS,7aS)-
  • (2S,3As,7as)-octahydroindole-2-carboxylic acid
  • 1H-Indole-2-carboxylic acid, octahydro-, (2S,3aS,7aS)-
  • 1H-Indole-2-carboxylic acid, octahydro-, [2S-(2α,3aβ,7aβ)]-
  • (2S,3aS,7aS)-Octahydro-1H-indole-2-carboxylic acid
  • (2S,3aS,7aS)-perhydroindole-2-carboxylic acid

Work with (2S,3AS,7aS)-2-carboxyoctahydroindole

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.

Octahydroindole-2-carboxylic acid80828-13-3Stereo not defined

Similar compounds

(4S)-4-Cyclohexyl-L-proline103201-78-157 % similar trans-4-Cyclohexyl-L-proline monohydrochloride90657-55-953 % 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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