2,5-dioxopyrrolidin-1-yl 1-acetyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylate

• ChemBase ID: 159481
• Molecular Formular: C15H20N2O5
• Molecular Mass: 308.3297
• Monoisotopic Mass: 308.13722175
• SMILES: C1=C(C(N(C1(C)C)C(=O)C)(C)C)C(=O)ON1C(=O)CCC1=O
• Canonical SMILES: CC(=O)N1C(C)(C)C=C(C1(C)C)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C15H20N2O5/c1-9(18)17-14(2,3)8-10(15(17,4)5)13(21)22-16-11(19)6-7-12(16)20/h8H,6-7H2,1-5H3
• InChIKey: NWRHMOJKYFPIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 1-acetyl-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 1-acetyl-2,2,5,5-tetramethylpyrrole-3-carboxylate
• Synonyms: 1-Acetyl-2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxylic Acid 2,5-Dioxo-1-pyrrolidinyl Ester; 1-Acetyl-2,2,5,5-tetramethyl-3-pyrroline-3-carboxylic Acid N-Hydroxysuccinimide Ester

Database IDs

• CAS Number: 1076198-74-7
• PubChem SID: 162253616
• PubChem CID: 45038085

CALCULATED PROPERTIES

• Acid pKa: 17.697989
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.2050296
• LogD (pH = 7.4): 0.2050305
• Log P: 0.20503052
• Molar Refractivity: 77.2759 cm^3
• Polarizability: 30.028482 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Dichloromethane; Ethanol; Methanol
• Apperance: N/A