tert-butyl 4-hydroxy-4-phenylpiperidine-1-carboxylate

• ChemBase ID: 63701
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: c1cccc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)c1
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C16H23NO3/c1-15(2,3)20-14(18)17-11-9-16(19,10-12-17)13-7-5-4-6-8-13/h4-8,19H,9-12H2,1-3H3
• InChIKey: PBWQGUWSIBXMSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxy-4-phenylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-hydroxy-4-phenylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-hydroxy-4-phenylpiperidine-1-carboxylate

Database IDs

• CAS Number: 172734-33-7
• MDL Number: MFCD09953388
• PubChem SID: 162029440
• PubChem CID: 11231242

CALCULATED PROPERTIES

• Acid pKa: 13.997225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.056616
• LogD (pH = 7.4): 2.0566158
• Log P: 2.056616
• Molar Refractivity: 77.915 cm^3
• Polarizability: 30.529654 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%