1-[(tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid

• ChemBase ID: 58579
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1CN(CCC1(C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)(C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-5-12(4,6-8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)
• InChIKey: OKBNEDPOUYRYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-4-methylpiperidine-4-carboxylic acid
• Synonyms: 1-Boc-4-methylpiperidine-4-carboxylic acid; 1-(tert-Butoxycarbonyl)-4-methylpiperidine-4-carboxylic acid; 1-[(tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid

Database IDs

• CAS Number: 189321-63-9
• MDL Number: MFCD02179132
• PubChem SID: 162063342
• PubChem CID: 23282848

CALCULATED PROPERTIES

• Acid pKa: 4.495576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67531747
• LogD (pH = 7.4): -1.0931159
• Log P: 1.7194395
• Molar Refractivity: 62.5714 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 1.87

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%