3-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}propanoic acid

• ChemBase ID: 813636
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C(=O)(CCC1CCCN(C1)C(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-13(2,3)18-12(17)14-8-4-5-10(9-14)6-7-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
• InChIKey: ZVYVZEUADCRFHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}propanoic acid
• IUPAC Traditional name: 3-[1-(tert-butoxycarbonyl)piperidin-3-yl]propanoic acid
• Synonyms: 1-BOC-PIPERIDIN-3-YLPROPIONIC ACID

Database IDs

• CAS Number: 352004-58-1

CALCULATED PROPERTIES

• Acid pKa: 4.063706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4261264
• LogD (pH = 7.4): -1.2468487
• Log P: 1.8745492
• Molar Refractivity: 67.1695 cm^3
• Polarizability: 26.41152 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%