1-(3-{[(ethoxycarbonyl)oxy]carbonyl}-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one

• ChemBase ID: 168385
• Molecular Formular: C14H21NO5
• Molecular Mass: 283.32024
• Monoisotopic Mass: 283.14197278
• SMILES: C1(=CC(N(C1(C)C)C(=O)C)(C)C)C(=O)OC(=O)OCC
• Canonical SMILES: CCOC(=O)OC(=O)C1=CC(N(C1(C)C)C(=O)C)(C)C
• InChI: InChI=1S/C14H21NO5/c1-7-19-12(18)20-11(17)10-8-13(3,4)15(9(2)16)14(10,5)6/h8H,7H2,1-6H3
• InChIKey: GWMKXLZHMWOKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{[(ethoxycarbonyl)oxy]carbonyl}-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-{[(ethoxycarbonyl)oxy]carbonyl}-2,2,5,5-tetramethylpyrrol-1-yl)ethanone
• Synonyms: 1-Acetyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxylic Acid Anhydride with Ethyl Hydrogen Carbonate; Ethyl 1-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-carbonyloxyformate

Database IDs

• CAS Number: 1076200-09-3
• PubChem SID: 162262517
• PubChem CID: 45039177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7223696
• LogD (pH = 7.4): 1.7223705
• Log P: 1.7223705
• Molar Refractivity: 72.5326 cm^3
• Polarizability: 28.359936 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate,
• Apperance: Off-White Solid