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

• ChemBase ID: 290279
• Molecular Formular: C16H22FNO3
• Molecular Mass: 295.3491832
• Monoisotopic Mass: 295.15837179
• SMILES: O=C(N1CCC(O)(c2ccc(F)cc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccc(cc1)F)OC(C)(C)C
• InChI: InChI=1S/C16H22FNO3/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: MYOXKNVRSSVPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 553631-05-3
• PubChem SID: 180675810
• PubChem CID: 49760246

CALCULATED PROPERTIES

• Acid pKa: 13.966423
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.199318
• LogD (pH = 7.4): 2.199318
• Log P: 2.199318
• Molar Refractivity: 78.1314 cm^3
• Polarizability: 30.223803 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%