tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate

• ChemBase ID: 806162
• Molecular Formular: C16H22BrNO3
• Molecular Mass: 356.25478
• Monoisotopic Mass: 355.07830557
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)(O)c1ccc(cc1)Br
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc(cc1)Br)OC(C)(C)C
• InChI: InChI=1S/C16H22BrNO3/c1-15(2,3)21-14(19)18-10-8-16(20,9-11-18)12-4-6-13(17)7-5-12/h4-7,20H,8-11H2,1-3H3
• InChIKey: ZXVYIHCSSJUVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-bromophenyl)-4-hydroxypiperidine-1-carboxylate
• Synonyms: 1-BOC-4-(4-BROMO-PHENYL)-PIPERIDIN-4-OL

Database IDs

• CAS Number: 163209-96-9

CALCULATED PROPERTIES

• Acid pKa: 13.971252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8253686
• LogD (pH = 7.4): 2.8253684
• Log P: 2.8253686
• Molar Refractivity: 85.5378 cm^3
• Polarizability: 33.327755 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%