tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate

• ChemBase ID: 67943
• Molecular Formular: C12H23NO3
• Molecular Mass: 229.31592
• Monoisotopic Mass: 229.1677936
• SMILES: N1(CCC(CC1)(C)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1(C)CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO3/c1-11(2,3)16-10(15)13-7-5-12(4,9-14)6-8-13/h14H,5-9H2,1-4H3
• InChIKey: YFYSPIRFZKBBAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
• Synonyms: 1-Boc-4-(Hydroxymethyl)-4-methylpiperidine

Database IDs

• CAS Number: 236406-21-6
• MDL Number: MFCD08062516
• PubChem SID: 162033676
• PubChem CID: 23282843

CALCULATED PROPERTIES

• Acid pKa: 15.114176
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2469758
• LogD (pH = 7.4): 1.2469758
• Log P: 1.2469758
• Molar Refractivity: 62.6289 cm^3
• Polarizability: 24.640623 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%