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

• ChemBase ID: 63464
• Molecular Formular: C11H21NO3
• Molecular Mass: 215.28934
• Monoisotopic Mass: 215.15214354
• SMILES: C(=O)(OC(C)(C)C)N1CCCC(C)(O)C1
• Canonical SMILES: O=C(N1CCCC(C1)(C)O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-10(2,3)15-9(13)12-7-5-6-11(4,14)8-12/h14H,5-8H2,1-4H3
• InChIKey: IWWAIZZOPVWORI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-3-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-3-methylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 3-hydroxy-3-methyl-piperidine-1-carboxylate

Database IDs

• CAS Number: 1104083-27-3
• MDL Number: MFCD13194152
• PubChem SID: 162029203
• PubChem CID: 57416953

CALCULATED PROPERTIES

• Acid pKa: 14.663898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1463537
• LogD (pH = 7.4): 1.1463537
• Log P: 1.1463537
• Molar Refractivity: 57.8302 cm^3
• Polarizability: 22.806097 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%