5-oxo-1-(pentan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 261744
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)C(CCC)C
• Canonical SMILES: CC(N1CC(CC1=O)C(=O)O)CCC
• InChI: InChI=1S/C10H17NO3/c1-3-4-7(2)11-6-8(10(13)14)5-9(11)12/h7-8H,3-6H2,1-2H3,(H,13,14)
• InChIKey: OEQPHPCHESPSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-(pentan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(pentan-2-yl)pyrrolidine-3-carboxylic acid
• Synonyms: 5-oxo-1-(pentan-2-yl)pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD07364762
• PubChem SID: 164317654
• PubChem CID: 4777959

CALCULATED PROPERTIES

• Acid pKa: 4.564973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2184499
• LogD (pH = 7.4): -1.9925306
• Log P: 0.7631928
• Molar Refractivity: 51.5329 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.79

Product Information

• Purity: 95%