benzyl 5-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate

• ChemBase ID: 289078
• Molecular Formular: C15H17NO3
• Molecular Mass: 259.30038
• Monoisotopic Mass: 259.12084341
• SMILES: O=C(N1CC2C(CC(=O)C2)C1)OCc1ccccc1
• Canonical SMILES: O=C(N1CC2C(C1)CC(=O)C2)OCc1ccccc1
• InChI: InChI=1S/C15H17NO3/c17-14-6-12-8-16(9-13(12)7-14)15(18)19-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2
• InChIKey: UKDGMCVWUBALEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 5-oxo-octahydrocyclopenta[c]pyrrole-2-carboxylate
• IUPAC Traditional name: benzyl 5-oxo-hexahydrocyclopenta[c]pyrrole-2-carboxylate
• Synonyms: Benzyl 5-oxohexahydrocyclopenta[c]pyrrole-2(1H)-carboxylate

Database IDs

• CAS Number: 148404-29-9
• MDL Number: MFCD15071648
• PubChem SID: 180674609
• PubChem CID: 57348613

CALCULATED PROPERTIES

• Acid pKa: 19.325274
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6981962
• LogD (pH = 7.4): 1.6981962
• Log P: 1.6981962
• Molar Refractivity: 70.4199 cm^3
• Polarizability: 27.42234 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%