1-(butan-2-yl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 37651
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: N1(C(=O)CC(C1)C(=O)O)C(CC)C
• Canonical SMILES: CC(N1CC(CC1=O)C(=O)O)CC
• InChI: InChI=1S/C9H15NO3/c1-3-6(2)10-5-7(9(12)13)4-8(10)11/h6-7H,3-5H2,1-2H3,(H,12,13)
• InChIKey: HHAITVSZLBIGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(butan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 5-oxo-1-(sec-butyl)pyrrolidine-3-carboxylic acid
• Synonyms: 1-sec-Butyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03834530
• PubChem SID: 161000958
• PubChem CID: 4777950

CALCULATED PROPERTIES

• Polarizability: 18.36294 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.4904275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.73017085
• LogD (pH = 7.4): -2.4980826
• Log P: 0.3186241
• Molar Refractivity: 46.9319 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false