methyl 1-ethyl-5-oxopyrrolidine-3-carboxylate

• ChemBase ID: 276790
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(CN(C(=O)C1)CC)C(=O)OC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)OC
• InChI: InChI=1S/C8H13NO3/c1-3-9-5-6(4-7(9)10)8(11)12-2/h6H,3-5H2,1-2H3
• InChIKey: YGAROMNNYOLXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-ethyl-5-oxopyrrolidine-3-carboxylate
• IUPAC Traditional name: methyl 1-ethyl-5-oxopyrrolidine-3-carboxylate
• Synonyms: methyl 1-ethyl-5-oxopyrrolidine-3-carboxylate

Database IDs

• MDL Number: MFCD08752836
• PubChem SID: 164332700
• PubChem CID: 17389893

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.4745793
• LogD (pH = 7.4): -0.47457924
• Log P: -0.47457924
• Molar Refractivity: 42.7582 cm^3
• Polarizability: 16.777683 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.974

Product Information

• Purity: 95%