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

• ChemBase ID: 39470
• Molecular Formular: C14H25NO4
• Molecular Mass: 271.3526
• Monoisotopic Mass: 271.17835829
• SMILES: C1N(CCC(C1)CCCC(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)CCCC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-9-7-11(8-10-15)5-4-6-12(16)17/h11H,4-10H2,1-3H3,(H,16,17)
• InChIKey: OAFRZYWOCMCWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}butanoic acid
• IUPAC Traditional name: 4-[1-(tert-butoxycarbonyl)piperidin-4-yl]butanoic acid
• Synonyms: 4-(1-Boc-piperidine-4-yl)-butanoic acid

Database IDs

• CAS Number: 142247-38-9
• MDL Number: MFCD04114965
• PubChem SID: 161002777
• PubChem CID: 10400987

CALCULATED PROPERTIES

• Acid pKa: 4.3784847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0896947
• LogD (pH = 7.4): -0.66333073
• Log P: 2.241164
• Molar Refractivity: 71.8475 cm^3
• Polarizability: 28.24244 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false