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

• ChemBase ID: 273016
• Molecular Formular: C13H23NO5
• Molecular Mass: 273.32542
• Monoisotopic Mass: 273.15762284
• SMILES: C(=O)(N1CCC(CC1)OCCC(=O)O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(CC1)OCCC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO5/c1-13(2,3)19-12(17)14-7-4-10(5-8-14)18-9-6-11(15)16/h10H,4-9H2,1-3H3,(H,15,16)
• InChIKey: YMGADXXOTWPYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)propanoic acid
• IUPAC Traditional name: 3-{[1-(tert-butoxycarbonyl)piperidin-4-yl]oxy}propanoic acid
• Synonyms: 3-({1-[(tert-butoxy)carbonyl]piperidin-4-yl}oxy)propanoic acid

Database IDs

• MDL Number: MFCD06208731
• PubChem SID: 164328926
• PubChem CID: 58022752

CALCULATED PROPERTIES

• Acid pKa: 4.1082296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63939434
• LogD (pH = 7.4): -2.327251
• Log P: 0.7664967
• Molar Refractivity: 68.948 cm^3
• Polarizability: 27.148909 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.22

Product Information

• Purity: 95%