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

• ChemBase ID: 293778
• Molecular Formular: C11H20N2O4
• Molecular Mass: 244.2875
• Monoisotopic Mass: 244.14230713
• SMILES: O=C(C1(NC(=O)OC(C)(C)C)CCNCC1)O
• Canonical SMILES: O=C(NC1(CCNCC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-10(2,3)17-9(16)13-11(8(14)15)4-6-12-7-5-11/h12H,4-7H2,1-3H3,(H,13,16)(H,14,15)
• InChIKey: RAENIWWUAIMXSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]piperidine-4-carboxylic acid
• Synonyms: 4-((tert-Butoxycarbonyl)amino)piperidine-4-carboxylic acid; 4-(BOC-AMINO)PIPERIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 183673-71-4; 252720-31-3
• PubChem SID: 180679309
• PubChem CID: 1268236

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.2597654
• LogD (pH = 7.4): -2.2557936
• Log P: -2.255391
• Molar Refractivity: 61.0726 cm^3
• Polarizability: 24.284832 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.631809
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Product Information

• Purity: 95+%; 98%