2,5-dioxopyrrolidin-1-yl 1-(4-methoxybenzenesulfonyl)piperidine-4-carboxylate

• ChemBase ID: 59797
• Molecular Formular: C17H20N2O7S
• Molecular Mass: 396.4149
• Monoisotopic Mass: 396.09912199
• SMILES: S(=O)(=O)(N1CCC(C(=O)ON2C(=O)CCC2=O)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC(CC1)C(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C17H20N2O7S/c1-25-13-2-4-14(5-3-13)27(23,24)18-10-8-12(9-11-18)17(22)26-19-15(20)6-7-16(19)21/h2-5,12H,6-11H2,1H3
• InChIKey: PTTLFPMVAQRSCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 1-(4-methoxybenzenesulfonyl)piperidine-4-carboxylate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 1-(4-methoxybenzenesulfonyl)piperidine-4-carboxylate
• Synonyms: 1-[({1-[(4-Methoxyphenyl)sulfonyl]piperidin-4-yl}carbonyl)oxy]pyrrolidine-2,5-dione

Database IDs

• MDL Number: MFCD08289822
• PubChem SID: 162064560
• PubChem CID: 17584817

CALCULATED PROPERTIES

• Acid pKa: 17.708277
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3116535
• LogD (pH = 7.4): 0.3116535
• Log P: 0.3116535
• Molar Refractivity: 93.4082 cm^3
• Polarizability: 37.31926 Å^3
• Polar Surface Area: 110.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false