4-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}butanoic acid

• ChemBase ID: 808968
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C(=O)(CCCC1CCCN(C1)C(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)CCCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-9-5-7-11(10-15)6-4-8-12(16)17/h11H,4-10H2,1-3H3,(H,16,17)
• InChIKey: VOVUQUJJLJBFHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}butanoic acid
• IUPAC Traditional name: 4-[1-(tert-butoxycarbonyl)piperidin-3-yl]butanoic acid
• Synonyms: 4-(1-BOC-PIPERIDIN-3-YL)-BUTYRIC ACID

Database IDs

• CAS Number: 318536-95-7

CALCULATED PROPERTIES

• Acid pKa: 4.3081784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1022252
• LogD (pH = 7.4): -0.6379063
• Log P: 2.3191178
• Molar Refractivity: 71.7705 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%