1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 797531
• Molecular Formular: C8H14N2O3
• Molecular Mass: 186.20836
• Monoisotopic Mass: 186.10044232
• SMILES: N1(C(=O)CC(C1)C(=O)N)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N
• InChI: InChI=1S/C8H14N2O3/c1-13-3-2-10-5-6(8(9)12)4-7(10)11/h6H,2-5H2,1H3,(H2,9,12)
• InChIKey: ICBIPBJDSPOLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-(2-Methoxyethyl)-2-oxopyrrolidine-4-carboxaMide

Database IDs

• CAS Number: 910443-50-4

CALCULATED PROPERTIES

• Acid pKa: 16.117744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8311994
• LogD (pH = 7.4): -1.8311994
• Log P: -1.8311994
• Molar Refractivity: 46.1062 cm^3
• Polarizability: 17.940308 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%