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

• ChemBase ID: 124252
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C1(C(N(C(=O)C1)C(C)C)c1ncccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccccn1)C(C)C
• InChI: InChI=1S/C13H16N2O3/c1-8(2)15-11(16)7-9(13(17)18)12(15)10-5-3-4-6-14-10/h3-6,8-9,12H,7H2,1-2H3,(H,17,18)
• InChIKey: YKPGTPDRMJJFDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218605
• PubChem CID: 49651999

CALCULATED PROPERTIES

• Acid pKa: 3.4137714
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9061435
• LogD (pH = 7.4): -2.5349631
• Log P: -0.14059968
• Molar Refractivity: 64.0867 cm^3
• Polarizability: 25.188374 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