ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate

• ChemBase ID: 82523
• Molecular Formular: C12H13NO5
• Molecular Mass: 251.23532
• Monoisotopic Mass: 251.07937252
• SMILES: N1(C(=O)C(=O)C(C1)C(=O)OCC)Cc1ccco1
• Canonical SMILES: CCOC(=O)C1CN(C(=O)C1=O)Cc1ccco1
• InChI: InChI=1S/C12H13NO5/c1-2-17-12(16)9-7-13(11(15)10(9)14)6-8-4-3-5-18-8/h3-5,9H,2,6-7H2,1H3
• InChIKey: YGYRGGBYAUAMKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(furan-2-ylmethyl)-4,5-dioxopyrrolidine-3-carboxylate
• Synonyms: ethyl 1-(2-furylmethyl)-4,5-dioxopyrrolidine-3-carboxylate

Database IDs

• CAS Number: 142774-43-4
• MDL Number: MFCD00085072
• PubChem SID: 162069642
• PubChem CID: 2778688

CALCULATED PROPERTIES

• Acid pKa: 5.5007052
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36948523
• LogD (pH = 7.4): -1.0255275
• Log P: 0.6667259
• Molar Refractivity: 60.5585 cm^3
• Polarizability: 23.386684 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%