2,5-dioxopyrrolidin-1-yl 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoate

• ChemBase ID: 236368
• Molecular Formular: C13H14N2O6
• Molecular Mass: 294.26006
• Monoisotopic Mass: 294.08518618
• SMILES: N1(C(=O)CCC1=O)OC(=O)CCCCN1C(=O)C=CC1=O
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C13H14N2O6/c16-9-4-5-10(17)14(9)8-2-1-3-13(20)21-15-11(18)6-7-12(15)19/h4-5H,1-3,6-8H2
• InChIKey: ULZJAHZPCLFGHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxopyrrolidin-1-yl 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoate
• IUPAC Traditional name: 2,5-dioxopyrrolidin-1-yl 5-(2,5-dioxopyrrol-1-yl)pentanoate
• Synonyms: 2,5-dioxopyrrolidin-1-yl 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoate

Database IDs

• MDL Number: MFCD01318603
• PubChem SID: 164292278
• PubChem CID: 10040074

CALCULATED PROPERTIES

• Acid pKa: 17.709124
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.59441555
• LogD (pH = 7.4): -0.59441555
• Log P: -0.59441555
• Molar Refractivity: 68.9419 cm^3
• Polarizability: 26.540913 Å^3
• Polar Surface Area: 101.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.55

Product Information

• Purity: 95%