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

• ChemBase ID: 284544
• Molecular Formular: C16H19F2NO3
• Molecular Mass: 311.3237664
• Monoisotopic Mass: 311.13329991
• SMILES: C(=O)(N1CC(=O)C(c2cc(c(cc2)F)F)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1c1ccc(c(c1)F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H19F2NO3/c1-16(2,3)22-15(21)19-7-6-11(14(20)9-19)10-4-5-12(17)13(18)8-10/h4-5,8,11H,6-7,9H2,1-3H3
• InChIKey: BBJYXRLWBNPKAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502199
• PubChem SID: 180670075
• PubChem CID: 54596038

CALCULATED PROPERTIES

• Acid pKa: 13.69814
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0871205
• LogD (pH = 7.4): 3.0871203
• Log P: 3.0871205
• Molar Refractivity: 77.3218 cm^3
• Polarizability: 29.436842 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.413

Product Information

• Purity: 95%