4-(5-oxopyrrolidin-3-yl)butanamide

• ChemBase ID: 112383
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: NC(=O)CCCC1CNC(=O)C1
• Canonical SMILES: NC(=O)CCCC1CNC(=O)C1
• InChI: InChI=1S/C8H14N2O2/c9-7(11)3-1-2-6-4-8(12)10-5-6/h6H,1-5H2,(H2,9,11)(H,10,12)
• InChIKey: MBNZVPVYWIDTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-oxopyrrolidin-3-yl)butanamide
• IUPAC Traditional name: 4-(5-oxopyrrolidin-3-yl)butanamide
• Synonyms: PYRROLIDONYL-4-BUTYRAMIDE

Database IDs

• PubChem SID: 162106667
• PubChem CID: 44135695

CALCULATED PROPERTIES

• Acid pKa: 14.614295
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0081155
• LogD (pH = 7.4): -1.0081149
• Log P: -1.0081148
• Molar Refractivity: 44.0201 cm^3
• Polarizability: 17.197067 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223693

MP Biomedicals Rare Chemical collection