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

• ChemBase ID: 812300
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)(O)C
• Canonical SMILES: O=C(N1CCC(CC1)(C)O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-10(2,3)15-9(13)12-7-5-11(4,14)6-8-12/h14H,5-8H2,1-4H3
• InChIKey: SWUCHJAQBNXPBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate
• Synonyms: N-BOC-4-METHYL-4-HYDROXY PIPERIDINE

Database IDs

• CAS Number: 406235-30-1

CALCULATED PROPERTIES

• Acid pKa: 14.976483
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.68895084
• LogD (pH = 7.4): 0.68895084
• Log P: 0.68895084
• Molar Refractivity: 58.051 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: 98%