5-[2-oxo-2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 252906
• Molecular Formular: C9H13N3O3
• Molecular Mass: 211.21782
• Monoisotopic Mass: 211.09569129
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)CC1NC(=O)NC1=O
• InChI: InChI=1S/C9H13N3O3/c13-7(12-3-1-2-4-12)5-6-8(14)11-9(15)10-6/h6H,1-5H2,(H2,10,11,14,15)
• InChIKey: AVGSCNJHLIUVKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-oxo-2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[2-oxo-2-(pyrrolidin-1-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD08691224
• PubChem SID: 164308816
• PubChem CID: 16227499

CALCULATED PROPERTIES

• Acid pKa: 9.630442
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.477093
• LogD (pH = 7.4): -1.4795792
• Log P: -1.4770612
• Molar Refractivity: 50.732 cm^3
• Polarizability: 19.61928 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.648

Product Information

• Purity: 95%