2-[3-methyl-2,5-dioxo-3-(propan-2-yl)pyrrolidin-1-yl]-2-phenylacetic acid

• ChemBase ID: 241228
• Molecular Formular: C16H19NO4
• Molecular Mass: 289.32636
• Monoisotopic Mass: 289.13140809
• SMILES: N1(C(=O)C(CC1=O)(C(C)C)C)C(C(=O)O)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1C(c1ccccc1)C(=O)O)(C)C(C)C
• InChI: InChI=1S/C16H19NO4/c1-10(2)16(3)9-12(18)17(15(16)21)13(14(19)20)11-7-5-4-6-8-11/h4-8,10,13H,9H2,1-3H3,(H,19,20)
• InChIKey: WXGHNHPDKHQVIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-methyl-2,5-dioxo-3-(propan-2-yl)pyrrolidin-1-yl]-2-phenylacetic acid
• IUPAC Traditional name: (3-isopropyl-3-methyl-2,5-dioxopyrrolidin-1-yl)(phenyl)acetic acid
• Synonyms: 2-[3-methyl-2,5-dioxo-3-(propan-2-yl)pyrrolidin-1-yl]-2-phenylacetic acid

Database IDs

• MDL Number: MFCD13695099
• PubChem SID: 164297138
• PubChem CID: 43437505

CALCULATED PROPERTIES

• Acid pKa: 3.8442101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8156967
• LogD (pH = 7.4): -0.7663146
• Log P: 2.4752057
• Molar Refractivity: 75.8457 cm^3
• Polarizability: 29.832296 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.647

Product Information

• Purity: 95%