3-(2-methyl-5-oxopyrrolidin-2-yl)propanoic acid

• ChemBase ID: 245795
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: N1C(=O)CCC1(CCC(=O)O)C
• Canonical SMILES: OC(=O)CCC1(C)CCC(=O)N1
• InChI: InChI=1S/C8H13NO3/c1-8(5-3-7(11)12)4-2-6(10)9-8/h2-5H2,1H3,(H,9,10)(H,11,12)
• InChIKey: IYZLKGGASXHCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-5-oxopyrrolidin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(2-methyl-5-oxopyrrolidin-2-yl)propanoic acid
• Synonyms: 3-(2-methyl-5-oxopyrrolidin-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD20642356
• PubChem SID: 164301705
• PubChem CID: 13011452

CALCULATED PROPERTIES

• Acid pKa: 4.4753013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2981582
• LogD (pH = 7.4): -3.064456
• Log P: -0.23560831
• Molar Refractivity: 42.1053 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.279

Product Information

• Purity: 95%