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

• ChemBase ID: 808938
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C1CCN(CC1C(=O)OCC)C(c1ccccc1)C(=O)O
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H21NO4/c1-2-21-16(20)13-9-6-10-17(11-13)14(15(18)19)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,18,19)
• InChIKey: CIYKOHHYVJCWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(ethoxycarbonyl)piperidin-1-yl]-2-phenylacetic acid
• IUPAC Traditional name: [3-(ethoxycarbonyl)piperidin-1-yl](phenyl)acetic acid
• Synonyms: 1-(CARBOXY-PHENYL-METHYL)-PIPERIDINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 886363-55-9

CALCULATED PROPERTIES

• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 1.5043926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39305303
• LogD (pH = 7.4): -0.39737046
• Log P: -0.39309362
• Molar Refractivity: 78.1762 cm^3
• Polarizability: 30.82649 Å^3

PROPERTIES

Product Information

• Purity: 98%