1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione

• ChemBase ID: 5852
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: N1(C(=O)CCC1=O)C1CC(N(O)C(C1)(C)C)(C)C
• Canonical SMILES: ON1C(C)(C)CC(CC1(C)C)N1C(=O)CCC1=O
• InChI: InChI=1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3
• InChIKey: ZHMZILPINCAHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione
• Synonyms: 1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE

Database IDs

• PubChem SID: 99444698; 160969279
• PubChem CID: 19989057

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11392147
• LogD (pH = 7.4): -0.11358598
• Log P: -0.11358168
• Molar Refractivity: 67.2131 cm^3
• Polarizability: 26.672817 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.09
• LOG S: -0.99
• Solubility (Water): 2.58e+01 g/l

DETAILS

DrugBank - DB08227

Drug information: experimental