1-butyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 37643
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: C1(C(=O)O)CN(C(=O)C1)CCCC
• Canonical SMILES: CCCCN1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C9H15NO3/c1-2-3-4-10-6-7(9(12)13)5-8(10)11/h7H,2-6H2,1H3,(H,12,13)
• InChIKey: LLPSQGIRADJCIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-butyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-Butyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD04989720
• PubChem SID: 161000950
• PubChem CID: 3016409

CALCULATED PROPERTIES

• Acid pKa: 4.49043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7021747
• LogD (pH = 7.4): -2.4700868
• Log P: 0.34661776
• Molar Refractivity: 47.1141 cm^3
• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false