CAS 80875-98-5|(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid|(2S,3AS,7AS)-2-Carboxyoctahydroindole|(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid|(2S,3aS,7aS)-octahydro-1H-indole-2-carboxyl...

General Information

Structure

Molecular Formula

C₉H₁₅NO₂

Molecular Mass

169.2209

Exact Mass

169.11027873

Charge

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

InChIKey

CQYBNXGHMBNGCG-FXQIFTODSA-N

Canonic Smiles

OC(=O)[C@@H]1C[C@H]2[C@@H](N1)CCCC2

Isomeric Smiles

N1[C@@H](C[C@@H]2CCCC[C@H]12)C(=O)O

Calculated Properties

JChem

Acid pKa

2.090433

H Acceptors

H Donor

LogD (pH = 5.5)

-1.2838491

LogD (pH = 7.4)

-1.2837329

Log P

-1.2837219

Molar Refractivity

44.2775

Polarizability

17.901073

Polar Surface Area

49.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid

Synonyms

(2S,3AS,7AS)-2-Carboxyoctahydroindole(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid(2S,3aS,7aS)-Perhydroindole-2-carboxylic Acid(2S,3aS,7aS)-2-Carboxyoctahydroindole[2S-(2α,3aβ,7aβ)]-Octahydro-1H-indole-2-carboxylic AcidL-(2S,3aS,7aS)-Octahydroindole-2-carboxylic Acid(2S,3aS,7aS)-Octahydroindole-2-carboxylic acid(2S,3aS,7aS)-八氢吲哚-2-羧酸

IUPAC Traditional name

(2S,3aS,7aS)-octahydro-1H-indole-2-carboxylic acid

Names and Identifiers

Registration numbers

PubChem SID

PubChem CID

CAS Number

MDL Number