tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate

• ChemBase ID: 284539
• Molecular Formular: C17H22FNO3
• Molecular Mass: 307.3598832
• Monoisotopic Mass: 307.15837179
• SMILES: C(=O)(N1CC(=O)C(c2c(ccc(c2)F)C)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1c1cc(F)ccc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22FNO3/c1-11-5-6-12(18)9-14(11)13-7-8-19(10-15(13)20)16(21)22-17(2,3)4/h5-6,9,13H,7-8,10H2,1-4H3
• InChIKey: PPWAKKGLULDEPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate
• Synonyms: tert-butyl 4-(5-fluoro-2-methylphenyl)-3-oxopiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502194
• PubChem SID: 180670070
• PubChem CID: 54596033

CALCULATED PROPERTIES

• Acid pKa: 14.041032
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.45784
• LogD (pH = 7.4): 3.45784
• Log P: 3.45784
• Molar Refractivity: 82.1466 cm^3
• Polarizability: 31.443699 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.789

Product Information

• Purity: 95%