1-[(tert-butoxy)carbonyl]-3-methylpiperidine-3-carboxylic acid

• ChemBase ID: 62470
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C(=O)(N1CC(C(=O)O)(CCC1)C)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)(C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-5-6-12(4,8-13)9(14)15/h5-8H2,1-4H3,(H,14,15)
• InChIKey: LNQIKLOOSITZGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-methylpiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-methylpiperidine-3-carboxylic acid
• Synonyms: 3-Methyl-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester; 1-(tert-butoxycarbonyl)-3-methylpiperidine-3-carboxylic acid; 1-[(Tert-butoxy)carbonyl]-3-methylpiperidine-3-carboxylic acid

Database IDs

• CAS Number: 534602-47-6
• MDL Number: MFCD08461329
• PubChem SID: 162028209
• PubChem CID: 18619761

CALCULATED PROPERTIES

• Acid pKa: 4.478729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.81592005
• LogD (pH = 7.4): -0.9507548
• Log P: 1.875347
• Molar Refractivity: 62.4174 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: 117 - 119°C
• Hydrophobicity(logP): 2.565

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%