2-[4-(ethoxycarbonyl)piperidin-1-yl]acetic acid

• ChemBase ID: 116057
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(CC(=O)O)CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C10H17NO4/c1-2-15-10(14)8-3-5-11(6-4-8)7-9(12)13/h8H,2-7H2,1H3,(H,12,13)
• InChIKey: HRGCBRJWXRHEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(ethoxycarbonyl)piperidin-1-yl]acetic acid
• IUPAC Traditional name: [4-(ethoxycarbonyl)piperidin-1-yl]acetic acid
• Synonyms: [4-(ethoxycarbonyl)piperidin-1-yl]acetic acid hydrochloride

Database IDs

• PubChem SID: 162107041
• PubChem CID: 52903749

CALCULATED PROPERTIES

• Acid pKa: 1.341329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4837372
• LogD (pH = 7.4): -2.4965253
• Log P: -2.4836774
• Molar Refractivity: 53.9723 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