CAS 87269-87-2|benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride|(2S,3AS,6aS)-Benzyl octahydrocyclopenta-[b]pyrrole-2-carboxylate hydrochloride|benzyl (2S,3aS,6aS)-octah...

General Information

Structure

Molecular Formula

C₁₅H₂₀ClNO₂

Molecular Mass

281.7778

Exact Mass

281.11825657

Charge

InChI

InChI=1S/C15H19NO2.ClH/c17-15(18-10-11-5-2-1-3-6-11)14-9-12-7-4-8-13(12)16-14;/h1-3,5-6,12-14,16H,4,7-10H2;1H/t12-,13-,14-;/m0./s1

InChIKey

HLXCXOQXUDRJLF-JKBZPBJLSA-N

Canonic Smiles

O=C([C@H]1N[C@@H]2[C@H](C1)CCC2)OCc1ccccc1.Cl

Isomeric Smiles

N1[C@@H]2[C@H](C[C@H]1C(=O)OCc1ccccc1)CCC2.Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.42456844

LogD (pH = 7.4)

2.1198795

Log P

2.6135702

Molar Refractivity

69.0582

Polarizability

27.73149

Polar Surface Area

38.33

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride

Synonyms

(2S,3AS,6aS)-Benzyl octahydrocyclopenta-[b]pyrrole-2-carboxylate hydrochloride(S,S,S)-2-Azabicyclo[3,3,0]octane-3-carboxylic acid benzyl ester hydrochloride(S,S,S)-2-氮杂双环[3,3,0]辛烷羧酸苄酯盐酸盐(S,S,S)-2-氮杂双环[3.3.0]辛烷-3-羧酸苄酯盐酸盐(S,S,S)-2-氮杂双环[3,3,0]辛烷-3-羧酸苄酯盐酸盐Benzyl (S,S,S)-2-azabicyclo[3.3.0]octane-3-carboxylate hydrochloride(S,S,S)-2-Azabicyclo-[3,3,0]-octane carboxylic acid benzylester hydrochloride(2S,3aS,6aS)-Benzyl octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride(2S,3aS,6aS)-octahydro-Cyclopenta[b]pyrrole-2-carboxylic acid(S,S,S)-2-Azabicyclo[3.3.0]octane-3-carboxylic Acid, Benzyl Ester, Hydrochloride

IUPAC name

benzyl (2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride

Names and Identifiers

Registration numbers

MDL Number

CAS Number

PubChem SID

PubChem CID