methyl 2-oxoimidazolidine-4-carboxylate

• ChemBase ID: 240881
• Molecular Formular: C5H8N2O3
• Molecular Mass: 144.12862
• Monoisotopic Mass: 144.05349213
• SMILES: N1C(=O)NCC1C(=O)OC
• Canonical SMILES: COC(=O)C1CNC(=O)N1
• InChI: InChI=1S/C5H8N2O3/c1-10-4(8)3-2-6-5(9)7-3/h3H,2H2,1H3,(H2,6,7,9)
• InChIKey: DYARMGVFGYGGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxoimidazolidine-4-carboxylate
• IUPAC Traditional name: methyl 2-oxoimidazolidine-4-carboxylate
• Synonyms: methyl 2-oxoimidazolidine-4-carboxylate

Database IDs

• MDL Number: MFCD17170682
• PubChem SID: 164296791
• PubChem CID: 21639963

CALCULATED PROPERTIES

• Acid pKa: 12.437971
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2521731
• LogD (pH = 7.4): -1.2521765
• Log P: -1.2521731
• Molar Refractivity: 31.566 cm^3
• Polarizability: 12.501566 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.297

Product Information

• Purity: 95%