(2S)-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 283129
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N1(C(=O)c2ncccc2)[C@H](C(=O)O)CCC1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)c1ccccn1
• InChI: InChI=1S/C11H12N2O3/c14-10(8-4-1-2-6-12-8)13-7-3-5-9(13)11(15)16/h1-2,4,6,9H,3,5,7H2,(H,15,16)/t9-/m0/s1
• InChIKey: UXKBRXACOQTFGA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(pyridine-2-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-[(pyridin-2-yl)carbonyl]pyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09757456
• PubChem SID: 180668660
• PubChem CID: 40544483

CALCULATED PROPERTIES

• Acid pKa: 3.3112261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6441344
• LogD (pH = 7.4): -2.8901389
• Log P: 0.5351532
• Molar Refractivity: 55.7718 cm^3
• Polarizability: 21.331972 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.062

Product Information

• Purity: 95%