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

• ChemBase ID: 239078
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C(=O)(N1CC(C(CC(=O)O)C)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CC(C1CCCN(C1)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H25NO4/c1-10(8-12(16)17)11-6-5-7-15(9-11)13(18)19-14(2,3)4/h10-11H,5-9H2,1-4H3,(H,16,17)
• InChIKey: IZEJZUPKBMBXQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}butanoic acid
• IUPAC Traditional name: 3-[1-(tert-butoxycarbonyl)piperidin-3-yl]butanoic acid
• Synonyms: 3-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}butanoic acid

Database IDs

• MDL Number: MFCD20232690
• PubChem SID: 164294988
• PubChem CID: 71691535

CALCULATED PROPERTIES

• Acid pKa: 4.140294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78622216
• LogD (pH = 7.4): -0.9116105
• Log P: 2.1615682
• Molar Refractivity: 71.7181 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.898

Product Information

• Purity: 95%