(4aS,7aS)-Octahydro-1H-pyrrolo[3,4-b]pyridine

C₇H₁₄N₂CAS 151213-40-0126.20 g/mol

Open in Covalent MOL file

Secondary amine

Properties

Molecular formula: C₇H₁₄N₂
Molar mass: 126.20 g/mol
Exact mass: 126.1157 Da
logP: -0.04Crippen estimate
Polar surface area: 24.1 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0
Stereocentres: S, Sin SMILES atom order

Hazards

Danger

H315 Causes skin irritation23.5% of notifiers
H318 Causes serious eye damage96.1% of notifiers

Aggregated from 51 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, P362+P364

Identifiers

CAS number

151213-40-0

SMILES

C1CN[C@@H]2CNC[C@@H]2C1

InChIKey

KSCPLKVBWDOSAI-NKWVEPMBSA-N

InChI

InChI=1S/C7H14N2/c1-2-6-4-8-5-7(6)9-3-1/h6-9H,1-5H2/t6-,7+/m0/s1

Weigh it out

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

Names and synonyms

7 names

1H-Pyrrolo[3,4-b]pyridine, octahydro-, (4aS,7aS)-
1H-Pyrrolo[3,4-b]pyridine, octahydro-, (4aS-cis)-
(S,S)-2,8-Diazabicyclo[4.3.0]nonane
(1S,6S)-2,8-Diazabicyclo[4.3.0]nonane
(1S,6S)-cis-2,8-Diazabicyclo[4.3.0]nonane
(4AS,7aS)-Octahydro-1H-pyrrole[3,4-b]pyridine
(1S,6S)-2,8-Diazabicyclo(4.3.0)nonane

Work with (4aS,7aS)-Octahydro-1H-pyrrolo[3,4-b]pyridine

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.

(4aR,7aR)-Octahydro-1H-pyrrolo[3,4-b]pyridine151213-42-2Enantiomer

Similar compounds

Decahydroquinoline2051-28-754 % similar Rel-(3aR,7aS)-Octahydro-1H-isoindole1470-99-150 % similar Octahydroisoindole21850-12-450 % similar Octahydrocyclopenta[c]pyrrole hydrochloride112626-50-344 % similar Decahydroisoquinoline6329-61-942 % similar 2,2′-Bipiperidyl531-67-942 % similar 2-(Trifluoromethyl)pyrrolidine119618-29-034 % similar (2S)-2-(Diphenylmethyl)pyrrolidine119237-64-833 % similar

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

Same formula

5-Methyl-1H-hexahydropyrrolo[3,4-B]pyrrole132414-59-6 1-Allylpiperazine13961-36-9 1-Cyclopropylpiperazine20327-23-5 3-[(1,1-Dimethylethyl)amino]propanenitrile21539-53-7 1,4-Diazobicylco[3.2.2]nonane283-38-5 N-Amino-3-azabicyclo[3.3.0]octane54528-00-6 N,N′-Diisopropylcarbodiimide693-13-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook