tert-butyl 3-hydroxy-4-phenylpiperidine-1-carboxylate

• ChemBase ID: 254228
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: C(=O)(N1CC(C(CC1)c1ccccc1)O)OC(C)(C)C
• Canonical SMILES: OC1CN(CCC1c1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO3/c1-16(2,3)20-15(19)17-10-9-13(14(18)11-17)12-7-5-4-6-8-12/h4-8,13-14,18H,9-11H2,1-3H3
• InChIKey: HWNKSGVMOCONJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-4-phenylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-4-phenylpiperidine-1-carboxylate
• Synonyms: tert-butyl 3-hydroxy-4-phenylpiperidine-1-carboxylate

Database IDs

• CAS Number: 1000931-04-3
• MDL Number: MFCD08461249
• PubChem SID: 164310138
• PubChem CID: 20664715

CALCULATED PROPERTIES

• Acid pKa: 14.465202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.364554
• LogD (pH = 7.4): 2.364554
• Log P: 2.364554
• Molar Refractivity: 77.7586 cm^3
• Polarizability: 30.533642 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.165

Product Information

• Purity: 95%