2-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}-2-methylpropanoic acid

• ChemBase ID: 245777
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C(=O)(N1CC(C(C(=O)O)(C)C)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(C(=O)O)(C)C)OC(C)(C)C
• InChI: InChI=1S/C14H25NO4/c1-13(2,3)19-12(18)15-8-6-7-10(9-15)14(4,5)11(16)17/h10H,6-9H2,1-5H3,(H,16,17)
• InChIKey: LKRVASLNAPOKQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}-2-methylpropanoic acid
• IUPAC Traditional name: 2-[1-(tert-butoxycarbonyl)piperidin-3-yl]-2-methylpropanoic acid
• Synonyms: 2-{1-[(tert-butoxy)carbonyl]piperidin-3-yl}-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD23144148
• PubChem SID: 164301687
• PubChem CID: 66887414

CALCULATED PROPERTIES

• Acid pKa: 4.6008744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5792766
• LogD (pH = 7.4): -0.19672646
• Log P: 2.528981
• Molar Refractivity: 71.644 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 3.131

Product Information

• Purity: 95%