1-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 103725
• Molecular Formular: C13H20N2O3
• Molecular Mass: 252.3095
• Monoisotopic Mass: 252.14739251
• SMILES: CC1(C)CC(CN2C(=O)C=CC2=O)C(C)(C)N1O
• Canonical SMILES: ON1C(C)(C)CC(C1(C)C)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C13H20N2O3/c1-12(2)7-9(13(3,4)15(12)18)8-14-10(16)5-6-11(14)17/h5-6,9,18H,7-8H2,1-4H3
• InChIKey: VANLUKSFXYCUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-[(1-hydroxy-2,2,5,5-tetramethylpyrrolidin-3-yl)methyl]pyrrole-2,5-dione
• Synonyms: 3-(Maleimidomethyl)-2,2,5,5-tetramethyl-1-pyrrolidinyloxy; 3-(MALEIMIDOMETHYL)-PROXYL

Database IDs

• CAS Number: 54060-41-2
• PubChem SID: 162090431
• PubChem CID: 3989310

CALCULATED PROPERTIES

• Acid pKa: 14.74057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30128592
• LogD (pH = 7.4): 0.30157208
• Log P: 0.30157578
• Molar Refractivity: 68.4013 cm^3
• Polarizability: 26.426489 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true