tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate

• ChemBase ID: 238017
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C(=O)(N1CCC(c2c(CO)cccc2)(CC1)O)OC(C)(C)C
• Canonical SMILES: OCc1ccccc1C1(O)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO4/c1-16(2,3)22-15(20)18-10-8-17(21,9-11-18)14-7-5-4-6-13(14)12-19/h4-7,19,21H,8-12H2,1-3H3
• InChIKey: NEVFEDFYOIPSLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-hydroxy-4-[2-(hydroxymethyl)phenyl]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD22375324
• PubChem SID: 164293927
• PubChem CID: 71756063

CALCULATED PROPERTIES

• Molar Refractivity: 84.7309 cm^3
• Polarizability: 32.99534 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.889895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2892662
• LogD (pH = 7.4): 1.2892661
• Log P: 1.2892662

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%