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

• ChemBase ID: 801069
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1(CCN(CC1)C(=O)O)(C(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(C1(C)CCN(CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-9(14)12(4)5-7-13(8-6-12)10(15)16/h5-8H2,1-4H3,(H,15,16)
• InChIKey: BABSBGDXVAPBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butoxy)carbonyl]-4-methylpiperidine-1-carboxylic acid
• IUPAC Traditional name: 4-(tert-butoxycarbonyl)-4-methylpiperidine-1-carboxylic acid
• Synonyms: 4-Methyl-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester

Database IDs

• CAS Number: 189321-63-9

CALCULATED PROPERTIES

• Acid pKa: 4.197566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3984503
• LogD (pH = 7.4): -1.3156716
• 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

Product Information

• Purity: 97%