tert-butyl 4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 284524
• Molecular Formular: C16H22FNO3
• Molecular Mass: 295.3491832
• Monoisotopic Mass: 295.15837179
• SMILES: C(=O)(N1CC(C(CC1)c1ccc(cc1)F)O)OC(C)(C)C
• Canonical SMILES: OC1CN(CCC1c1ccc(cc1)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-9-8-13(14(19)10-18)11-4-6-12(17)7-5-11/h4-7,13-14,19H,8-10H2,1-3H3
• InChIKey: FXCYIHBYSVDOEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxylate
• Synonyms: tert-butyl 4-(4-fluorophenyl)-3-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD08461335
• PubChem SID: 180670055
• PubChem CID: 45074236

CALCULATED PROPERTIES

• Acid pKa: 14.468659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5072558
• LogD (pH = 7.4): 2.5072558
• Log P: 2.5072558
• Molar Refractivity: 77.975 cm^3
• Polarizability: 30.22767 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.308

Product Information

• Purity: 95%