1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 57303
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)O)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C9H15NO3/c1-6(2)4-10-5-7(9(12)13)3-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)
• InChIKey: YWZWNDCJUFFVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(2-methylpropyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-Isobutyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 773865-07-9
• MDL Number: MFCD04989714
• PubChem SID: 162062066
• PubChem CID: 4777942

CALCULATED PROPERTIES

• Molar Refractivity: 46.9847 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.490431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7817705
• LogD (pH = 7.4): -2.5496829
• Log P: 0.26702192

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 1.351

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%