1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 516951
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)CN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C13H18N2O4/c1-8(2)3-10-5-11(19-14-10)7-15-6-9(13(17)18)4-12(15)16/h5,8-9H,3-4,6-7H2,1-2H3,(H,17,18)
• InChIKey: YNKOIFOJXBBMSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[(3-isobutylisoxazol-5-yl)methyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9460804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.96628433
• LogD (pH = 7.4): -2.5940552
• Log P: 0.5952321
• Molar Refractivity: 67.5406 cm^3
• Polarizability: 25.748085 Å^3
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -2.08
• Polar Surface Area: 83.64 Å^2
• Rotatable Bonds: 5