5-oxo-1-{2-[4-(propan-2-yloxy)phenyl]ethyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 765015
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CCN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C16H21NO4/c1-11(2)21-14-5-3-12(4-6-14)7-8-17-10-13(16(19)20)9-15(17)18/h3-6,11,13H,7-10H2,1-2H3,(H,19,20)
• InChIKey: FGXTUXIMMZUNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-{2-[4-(propan-2-yloxy)phenyl]ethyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-isopropoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(4-isopropoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.156529
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29165438
• LogD (pH = 7.4): -1.410994
• Log P: 1.6515647
• Molar Refractivity: 78.2387 cm^3
• Polarizability: 30.432318 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -3.67
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6