5-oxo-1-propylpyrrolidine-3-carboxylic acid

• ChemBase ID: 37636
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C8H13NO3/c1-2-3-9-5-6(8(11)12)4-7(9)10/h6H,2-5H2,1H3,(H,11,12)
• InChIKey: WTCXUEZECUORFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxo-1-propylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-propylpyrrolidine-3-carboxylic acid
• Synonyms: 5-Oxo-1-propylpyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 208118-23-4
• MDL Number: MFCD00661184
• PubChem SID: 161000943
• PubChem CID: 5206406

CALCULATED PROPERTIES

• Acid pKa: 4.40281
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2269427
• LogD (pH = 7.4): -2.983786
• Log P: -0.09795091
• Molar Refractivity: 42.5131 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false