5-oxo-1-(propan-2-yl)-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 124184
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C1(C(N(C(=O)C1)C(C)C)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1cccnc1)C(C)C
• InChI: InChI=1S/C13H16N2O3/c1-8(2)15-11(16)6-10(13(17)18)12(15)9-4-3-5-14-7-9/h3-5,7-8,10,12H,6H2,1-2H3,(H,17,18)
• InChIKey: AWUYFGAFMDHVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(propan-2-yl)-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-isopropyl-5-oxo-2-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 162218537
• PubChem CID: 22401054

CALCULATED PROPERTIES

• Acid pKa: 3.9400327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0715618
• LogD (pH = 7.4): -2.706536
• Log P: -0.48478115
• Molar Refractivity: 64.5338 cm^3
• Polarizability: 25.187462 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds