tert-butyl 4-(3,5-difluorophenyl)-3-oxopiperidine-1-carboxylate

• ChemBase ID: 284536
• Molecular Formular: C16H19F2NO3
• Molecular Mass: 311.3237664
• Monoisotopic Mass: 311.13329991
• SMILES: C(=O)(N1CC(=O)C(c2cc(cc(c2)F)F)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1c1cc(F)cc(c1)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H19F2NO3/c1-16(2,3)22-15(21)19-5-4-13(14(20)9-19)10-6-11(17)8-12(18)7-10/h6-8,13H,4-5,9H2,1-3H3
• InChIKey: RIAYULDKRFFJED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3,5-difluorophenyl)-3-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3,5-difluorophenyl)-3-oxopiperidine-1-carboxylate
• Synonyms: tert-butyl 4-(3,5-difluorophenyl)-3-oxopiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502192
• PubChem SID: 180670067
• PubChem CID: 54596030

CALCULATED PROPERTIES

• Acid pKa: 13.1935425
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0871205
• LogD (pH = 7.4): 3.0871198
• Log P: 3.0871205
• Molar Refractivity: 77.3218 cm^3
• Polarizability: 29.438875 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.483

Product Information

• Purity: 95%