2-[3-(ethoxycarbonyl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 808984
• Molecular Formular: C17H23NO4S
• Molecular Mass: 337.43382
• Monoisotopic Mass: 337.13477922
• SMILES: C1CCN(CC1C(=O)OCC)C(c1ccc(cc1)SC)C(=O)O
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(c1ccc(cc1)SC)C(=O)O
• InChI: InChI=1S/C17H23NO4S/c1-3-22-17(21)13-5-4-10-18(11-13)15(16(19)20)12-6-8-14(23-2)9-7-12/h6-9,13,15H,3-5,10-11H2,1-2H3,(H,19,20)
• InChIKey: NWIRMAUXRXJNSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(ethoxycarbonyl)piperidin-1-yl]-2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [3-(ethoxycarbonyl)piperidin-1-yl][4-(methylsulfanyl)phenyl]acetic acid
• Synonyms: 1-[CARBOXY-(4-METHYLSULFANYL-PHENYL)-METHYL]-PIPERIDINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 886363-60-6

CALCULATED PROPERTIES

• Acid pKa: 1.4050084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.238076
• LogD (pH = 7.4): 0.22147797
• Log P: 0.2381621
• Molar Refractivity: 90.9351 cm^3
• Polarizability: 35.709263 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%