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

• ChemBase ID: 812632
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: C1CCN(CC1(C(=O)O)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)(N)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-10(2,3)17-9(16)13-6-4-5-11(12,7-13)8(14)15/h4-7,12H2,1-3H3,(H,14,15)
• InChIKey: OSYGMOYBKKZJES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-[(tert-butoxy)carbonyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid
• Synonyms: 3-AMINO-1-(TERT-BUTOXYCARBONYL)PIPERIDINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 368866-17-5

CALCULATED PROPERTIES

• Acid pKa: 2.2458203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7959678
• LogD (pH = 7.4): -1.8118608
• Log P: -1.7962831
• Molar Refractivity: 60.9739 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: 98%