2-({1-[(benzyloxy)carbonyl]piperidin-4-yl}oxy)acetic acid

• ChemBase ID: 800838
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: C1(CCN(CC1)C(=O)OCc1ccccc1)OCC(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)OCC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H19NO5/c17-14(18)11-20-13-6-8-16(9-7-13)15(19)21-10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,17,18)
• InChIKey: WMFVDLNUEFUSES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-[(benzyloxy)carbonyl]piperidin-4-yl}oxy)acetic acid
• IUPAC Traditional name: ({1-[(benzyloxy)carbonyl]piperidin-4-yl}oxy)acetic acid
• Synonyms: 4-Carboxymethoxy-piperidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 162504-85-0

CALCULATED PROPERTIES

• Acid pKa: 3.5793047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.71531856
• LogD (pH = 7.4): -2.1501524
• Log P: 1.1999974
• Molar Refractivity: 75.0556 cm^3
• Polarizability: 29.338873 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%