ethyl 2-[(3S)-3-(acetyloxy)-2,5-dioxopyrrolidin-1-yl]acetate

• ChemBase ID: 804078
• Molecular Formular: C10H13NO6
• Molecular Mass: 243.21332
• Monoisotopic Mass: 243.07428714
• SMILES: O(C(=O)CN1C(=O)[C@H](CC1=O)OC(=O)C)CC
• Canonical SMILES: CCOC(=O)CN1C(=O)C[C@@H](C1=O)OC(=O)C
• InChI: InChI=1S/C10H13NO6/c1-3-16-9(14)5-11-8(13)4-7(10(11)15)17-6(2)12/h7H,3-5H2,1-2H3/t7-/m0/s1
• InChIKey: XKQAQZIDDXXNOB-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3S)-3-(acetyloxy)-2,5-dioxopyrrolidin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[(3S)-3-(acetyloxy)-2,5-dioxopyrrolidin-1-yl]acetate
• Synonyms: (S)-ETHYL (3-ACETOXY-2,5-DIOXOPYRROLIDIN-1-YL)ACETATE

CALCULATED PROPERTIES

• Acid pKa: 14.657553
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0631433
• LogD (pH = 7.4): -1.0631433
• Log P: -1.0631433
• Molar Refractivity: 53.2701 cm^3
• Polarizability: 21.48729 Å^3
• Polar Surface Area: 89.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%