benzyl octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride

• ChemBase ID: 144517
• Molecular Formular: C15H20ClNO2
• Molecular Mass: 281.7778
• Monoisotopic Mass: 281.11825657
• SMILES: c1ccc(cc1)COC(=O)C1CC2CCCC2N1.Cl
• Canonical SMILES: O=C(C1NC2C(C1)CCC2)OCc1ccccc1.Cl
• 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
• InChIKey: HLXCXOQXUDRJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride
• IUPAC Traditional name: benzyl octahydrocyclopenta[b]pyrrole-2-carboxylate hydrochloride
• Synonyms: Benzyl 2-azabicyclo[3.3.0]octane-3-carboxylate hydrochloride; 2-氮杂双环[3.3.0]辛烷-3-羧酸苄酯 盐酸盐

Database IDs

• CAS Number: 93779-29-4
• MDL Number: MFCD06795932
• PubChem SID: 162238730; 24883887
• PubChem CID: 16217927

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42456844
• LogD (pH = 7.4): 2.1198795
• Log P: 2.6135702
• Molar Refractivity: 69.0582 cm^3
• Polarizability: 27.73149 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H19NO2 ·HCl

DETAILS

Sigma Aldrich - 652547

Packaging
1, 10 g in glass bottle