ethyl 1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate

• ChemBase ID: 63977
• Molecular Formular: C15H17F2NO3
• Molecular Mass: 297.2971864
• Monoisotopic Mass: 297.11764985
• SMILES: C1(C(=O)C(C(=O)OCC)CN(Cc2ccccc2)C1)(F)F
• Canonical SMILES: CCOC(=O)C1CN(Cc2ccccc2)CC(C1=O)(F)F
• InChI: InChI=1S/C15H17F2NO3/c1-2-21-14(20)12-9-18(10-15(16,17)13(12)19)8-11-6-4-3-5-7-11/h3-7,12H,2,8-10H2,1H3
• InChIKey: GFVJRPGBYSFNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
• Synonyms: Ethyl 1-benzyl-5,5-difluoro-4-oxo-piperidine-3-carboxylate

Database IDs

• CAS Number: 1067915-34-7
• MDL Number: MFCD16036533
• PubChem SID: 162029716
• PubChem CID: 49761228

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.8994453
• Log P: 2.902995
• Molar Refractivity: 73.0043 cm^3
• Polarizability: 28.045681 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.48545
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9018097

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%