(3aS,4R,6aR)-2-benzyl-octahydrocyclopenta[c]pyrrol-4-ol

• ChemBase ID: 242935
• Molecular Formular: C14H19NO
• Molecular Mass: 217.30676
• Monoisotopic Mass: 217.14666423
• SMILES: N1(C[C@@H]2[C@H](C1)CC[C@H]2O)Cc1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@@H]2[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H19NO/c16-14-7-6-12-9-15(10-13(12)14)8-11-4-2-1-3-5-11/h1-5,12-14,16H,6-10H2/t12-,13+,14+/m0/s1
• InChIKey: QVQHJPYWCKXTFP-BFHYXJOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4R,6aR)-2-benzyl-octahydrocyclopenta[c]pyrrol-4-ol
• IUPAC Traditional name: (3aS,4R,6aR)-2-benzyl-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
• Synonyms: (3aS,4R,6aR)-2-benzyl-octahydrocyclopenta[c]pyrrol-4-ol

Database IDs

• MDL Number: MFCD22578550
• PubChem SID: 164298845
• PubChem CID: 71757120

CALCULATED PROPERTIES

• Acid pKa: 14.89947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7377266
• LogD (pH = 7.4): -0.59875554
• Log P: 1.6860666
• Molar Refractivity: 65.4544 cm^3
• Polarizability: 25.763071 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.939

Product Information

• Purity: 95%