2-benzyl-octahydrocyclopenta[c]pyrrol-4-one

• ChemBase ID: 44483
• Molecular Formular: C14H17NO
• Molecular Mass: 215.29088
• Monoisotopic Mass: 215.13101417
• SMILES: N1(CC2C(C1)CCC2=O)Cc1ccccc1
• Canonical SMILES: O=C1CCC2C1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C14H17NO/c16-14-7-6-12-9-15(10-13(12)14)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• InChIKey: DLTLETIGPVMJIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-octahydrocyclopenta[c]pyrrol-4-one
• IUPAC Traditional name: 2-benzyl-hexahydrocyclopenta[c]pyrrol-4-one
• Synonyms: 2-Benzylhexahydrocyclopenta[c]pyrrol-4-one; 2-Benzylhexahydrocyclopenta[c]pyrrol-4(1H)-one; 2-benzyl-octahydrocyclopenta[c]pyrrol-4-one

Database IDs

• CAS Number: 185692-51-7
• MDL Number: MFCD06658339
• PubChem SID: 162049246
• PubChem CID: 13463769

CALCULATED PROPERTIES

• Acid pKa: 18.69722
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0376873
• LogD (pH = 7.4): 0.5333904
• Log P: 2.1859317
• Molar Refractivity: 64.474 cm^3
• Polarizability: 25.213009 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 1.949

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%