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

• ChemBase ID: 120073
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C1(C(N(C(=O)C1)C)c1cnccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1cccnc1)C
• InChI: InChI=1S/C11H12N2O3/c1-13-9(14)5-8(11(15)16)10(13)7-3-2-4-12-6-7/h2-4,6,8,10H,5H2,1H3,(H,15,16)
• InChIKey: DEYLVDCFTICBTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07380098
• PubChem SID: 162214426
• PubChem CID: 605955

CALCULATED PROPERTIES

• Acid pKa: 3.7754128
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9685076
• LogD (pH = 7.4): -3.5595684
• Log P: -1.3200238
• Molar Refractivity: 55.3664 cm^3
• Polarizability: 21.528112 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.045

Product Information

• Purity: 95%