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

• ChemBase ID: 800859
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: C1(CCN(CC1)C(=O)O)(C(=O)OC(C)(C)C)N
• Canonical SMILES: O=C(C1(N)CCN(CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-10(2,3)17-8(14)11(12)4-6-13(7-5-11)9(15)16/h4-7,12H2,1-3H3,(H,15,16)
• InChIKey: DCYZURLKZJKJJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 183673-71-4

CALCULATED PROPERTIES

• Acid pKa: 3.8366442
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2397404
• LogD (pH = 7.4): -2.5827017
• Log P: -2.2500286
• Molar Refractivity: 61.1947 cm^3
• Polarizability: 24.284832 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%