2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)acetic acid

• ChemBase ID: 239507
• Molecular Formular: C8H11NO4
• Molecular Mass: 185.17724
• Monoisotopic Mass: 185.06880784
• SMILES: N1(C(=O)C(CC1=O)(C)C)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)CC(C1=O)(C)C
• InChI: InChI=1S/C8H11NO4/c1-8(2)3-5(10)9(7(8)13)4-6(11)12/h3-4H2,1-2H3,(H,11,12)
• InChIKey: CRQUSJPUMBMFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)acetic acid
• IUPAC Traditional name: (3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)acetic acid
• Synonyms: 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)acetic acid

Database IDs

• MDL Number: MFCD21187182
• PubChem SID: 164295417
• PubChem CID: 65298366

CALCULATED PROPERTIES

• Acid pKa: 3.6900365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0012438
• LogD (pH = 7.4): -3.5022717
• Log P: -0.19281161
• Molar Refractivity: 42.3382 cm^3
• Polarizability: 16.697596 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.333

Product Information

• Purity: 95%