tert-butyl 4-(3-fluoro-4-methoxyphenyl)-3-oxopiperidine-1-carboxylate

• ChemBase ID: 284473
• Molecular Formular: C17H22FNO4
• Molecular Mass: 323.3592832
• Monoisotopic Mass: 323.15328641
• SMILES: C(=O)(N1CC(=O)C(c2cc(c(cc2)OC)F)CC1)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1F)C1CCN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H22FNO4/c1-17(2,3)23-16(21)19-8-7-12(14(20)10-19)11-5-6-15(22-4)13(18)9-11/h5-6,9,12H,7-8,10H2,1-4H3
• InChIKey: BRRUYFQGDJKQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502157
• PubChem SID: 180670004
• PubChem CID: 54595994

CALCULATED PROPERTIES

• Acid pKa: 13.95422
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7867472
• LogD (pH = 7.4): 2.7867472
• Log P: 2.7867472
• Molar Refractivity: 83.5686 cm^3
• Polarizability: 32.232033 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.199

Product Information

• Purity: 95%