3-{[(tert-butoxy)carbonyl]amino}-3-(piperidin-4-yl)propanoic acid

• ChemBase ID: 813389
• Molecular Formular: C13H24N2O4
• Molecular Mass: 272.34066
• Monoisotopic Mass: 272.17360726
• SMILES: C(=O)(CC(C1CCNCC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C1CCNCC1)CC(=O)O
• InChI: InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-10(8-11(16)17)9-4-6-14-7-5-9/h9-10,14H,4-8H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: RZBQGLZGJNCPPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-3-(piperidin-4-yl)propanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-3-(piperidin-4-yl)propanoic acid
• Synonyms: 3-TERT-BUTOXYCARBONYLAMINO-3-PIPERIDIN-4-YL-PROPIONIC ACID

Database IDs

• CAS Number: 372144-03-1

CALCULATED PROPERTIES

• Acid pKa: 4.3202133
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7484599
• LogD (pH = 7.4): -1.7266735
• Log P: -1.7265947
• Molar Refractivity: 70.2204 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: 98%