3-{[(tert-butoxy)carbonyl]amino}-3-(piperidin-3-yl)propanoic acid

• ChemBase ID: 800865
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C(=O)(CC(C1CCCNC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CC(C1CCCNC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h9-10,14H,4-8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: LCYIVBQGRXYEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(piperidin-3-yl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(piperidin-3-yl)propanoic acid
• Synonyms: 3-tert-Butoxycarbonylamino-3-piperidin-3-yl-propionic acid; 2-N-BOC-AMINO-3-(3-PIPERIDINYL)PROPIONIC ACID

Database IDs

• CAS Number: 372144-09-7; 117049-94-2

CALCULATED PROPERTIES

• Acid pKa: 4.3189473
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7069134
• LogD (pH = 7.4): -1.6849025
• Log P: -1.6849984
• Molar Refractivity: 70.1216 cm^3
• Polarizability: 27.940956 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%