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

• ChemBase ID: 799342
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C1(CCN(CC1C)C(=O)OC(C)(C)C)O
• Canonical SMILES: OC1CCN(CC1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4/h8-9,13H,5-7H2,1-4H3
• InChIKey: PSDMSGJMWVMEMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-hydroxy-3-methylpiperidine-1-carboxylate
• Synonyms: 4-Hydroxy-3-methyl-piperidine-1-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 181269-70-5

CALCULATED PROPERTIES

• Acid pKa: 14.876491
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88769776
• LogD (pH = 7.4): 0.8876977
• Log P: 0.88769776
• Molar Refractivity: 57.8292 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%