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

• ChemBase ID: 284543
• Molecular Formular: C16H21F2NO3
• Molecular Mass: 313.3396464
• Monoisotopic Mass: 313.14894998
• SMILES: C(=O)(N1CC(C(c2cc(c(cc2)F)F)CC1)O)OC(C)(C)C
• Canonical SMILES: OC1CN(CCC1c1ccc(c(c1)F)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H21F2NO3/c1-16(2,3)22-15(21)19-7-6-11(14(20)9-19)10-4-5-12(17)13(18)8-10/h4-5,8,11,14,20H,6-7,9H2,1-3H3
• InChIKey: BMVMZZFRCFXFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502198
• PubChem SID: 180670074
• PubChem CID: 54596037

CALCULATED PROPERTIES

• Acid pKa: 14.447743
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.649958
• LogD (pH = 7.4): 2.6499577
• Log P: 2.649958
• Molar Refractivity: 78.1914 cm^3
• Polarizability: 29.973574 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.381

Product Information

• Purity: 95%