potassium (2R)-1-(methylcarbamoyl)pyrrolidine-2-carboxylate

• ChemBase ID: 239566
• Molecular Formular: C7H11KN2O3
• Molecular Mass: 210.27214
• Monoisotopic Mass: 210.0406739
• SMILES: N1(C(=O)NC)[C@@H](C(=O)[O-])CCC1.[K+]
• Canonical SMILES: CNC(=O)N1CCC[C@@H]1C(=O)[O-].[K+]
• InChI: InChI=1S/C7H12N2O3.K/c1-8-7(12)9-4-2-3-5(9)6(10)11;/h5H,2-4H2,1H3,(H,8,12)(H,10,11);/q;+1/p-1/t5-;/m1./s1
• InChIKey: AYBARLXWYVZQKG-NUBCRITNSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2R)-1-(methylcarbamoyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: potassium (2R)-1-(methylcarbamoyl)pyrrolidine-2-carboxylate
• Synonyms: potassium (2R)-1-(methylcarbamoyl)pyrrolidine-2-carboxylate

Database IDs

• MDL Number: MFCD22378761
• PubChem SID: 164295476
• PubChem CID: 71756435

CALCULATED PROPERTIES

• Acid pKa: 3.9125836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1906378
• LogD (pH = 7.4): -3.8041136
• Log P: -0.5970686
• Molar Refractivity: 52.0407 cm^3
• Polarizability: 15.7714 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.995

Product Information

• Purity: 95%