(2S)-1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 247138
• Molecular Formular: C12H14N2O4
• Molecular Mass: 250.25056
• Monoisotopic Mass: 250.09535694
• SMILES: N1(C(=O)c2cc(=O)n(cc2)C)[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)c1ccn(c(=O)c1)C
• InChI: InChI=1S/C12H14N2O4/c1-13-6-4-8(7-10(13)15)11(16)14-5-2-3-9(14)12(17)18/h4,6-7,9H,2-3,5H2,1H3,(H,17,18)/t9-/m0/s1
• InChIKey: DKTPZRKQLBBTRE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(1-methyl-2-oxopyridine-4-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-(1-methyl-2-oxo-1,2-dihydropyridine-4-carbonyl)pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16377151
• PubChem SID: 164303048
• PubChem CID: 71685605

CALCULATED PROPERTIES

• Acid pKa: 3.7845275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.306798
• LogD (pH = 7.4): -3.8583193
• Log P: -0.5882616
• Molar Refractivity: 63.9277 cm^3
• Polarizability: 23.927576 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): -0.704

Product Information

• Purity: 95%