2-[3-(ethoxycarbonyl)piperidin-1-yl]acetic acid

• ChemBase ID: 116058
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C1(C(=O)OCC)CN(CC(=O)O)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)CC(=O)O
• InChI: InChI=1S/C10H17NO4/c1-2-15-10(14)8-4-3-5-11(6-8)7-9(12)13/h8H,2-7H2,1H3,(H,12,13)
• InChIKey: GLICYPKHJMOVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(ethoxycarbonyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [3-(ethoxycarbonyl)piperidin-1-yl]acetic acid
• Synonyms: [3-(ethoxycarbonyl)piperidin-1-yl]acetic acid hydrochloride

Database IDs

• PubChem SID: 162107006
• PubChem CID: 52993099

CALCULATED PROPERTIES

• Acid pKa: 1.5780053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3287425
• LogD (pH = 7.4): -2.3340101
• Log P: -2.3287892
• Molar Refractivity: 53.8183 cm^3
• Polarizability: 21.29902 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.259

Product Information

• Purity: 95+%
• Salt Data: HCl