2-(5-oxo-1-propylpyrrolidin-2-yl)acetic acid

• ChemBase ID: 176046
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1(=O)CCC(N1CCC)CC(=O)O
• Canonical SMILES: CCCN1C(CCC1=O)CC(=O)O
• InChI: InChI=1S/C9H15NO3/c1-2-5-10-7(6-9(12)13)3-4-8(10)11/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: OLNRYIJLDVURDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-oxo-1-propylpyrrolidin-2-yl)acetic acid
• IUPAC Traditional name: (5-oxo-1-propylpyrrolidin-2-yl)acetic acid
• Synonyms: 5-Oxo-1-propyl-2-pyrrolidineacetic Acid

Database IDs

• CAS Number: 90609-03-3
• PubChem SID: 164231956
• PubChem CID: 71751384

CALCULATED PROPERTIES

• Acid pKa: 4.5418987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7041543
• LogD (pH = 7.4): -2.4766405
• Log P: 0.29816023
• Molar Refractivity: 46.8814 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; Methanol
• Apperance: Off-white Solid

DETAILS

Toronto Research Chemicals - O859020

Can be used as a plant growth regulator.