1,3-diethyl 2-acetamido-2-{[2-(methoxymethyl)-5-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl]methyl}propanedioate

• ChemBase ID: 168382
• Molecular Formular: C16H24N2O8
• Molecular Mass: 372.37036
• Monoisotopic Mass: 372.15326574
• SMILES: c1(c(on(c1=O)COC)C)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C
• Canonical SMILES: COCn1oc(c(c1=O)CC(C(=O)OCC)(C(=O)OCC)NC(=O)C)C
• InChI: InChI=1S/C16H24N2O8/c1-6-24-14(21)16(17-11(4)19,15(22)25-7-2)8-12-10(3)26-18(9-23-5)13(12)20/h6-9H2,1-5H3,(H,17,19)
• InChIKey: BMVFRLKNIQQRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-acetamido-2-{[2-(methoxymethyl)-5-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl]methyl}propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-acetamido-2-{[2-(methoxymethyl)-5-methyl-3-oxo-1,2-oxazol-4-yl]methyl}propanedioate
• Synonyms: 2-Acetylamino-2-(2-ethyl-5-methyl-3-oxo-2,3-dihydro-isoxazol-4-ylmethyl)-malonic Acid Diethyl Ester; Ethyl 2-Acetamido-2-ethoxycarbonyl-3-(2-ethyl-5-methyl-3-oxoisoxazolin-4-yl)propionate

Database IDs

• CAS Number: 127020-33-1
• PubChem SID: 162262514
• PubChem CID: 29979640

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.2620277
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4606308
• LogD (pH = 7.4): -3.1460052
• Log P: -0.201308
• Molar Refractivity: 88.6986 cm^3
• Polarizability: 34.806343 Å^3
• Polar Surface Area: 120.47 Å^2
• Rotatable Bonds: 11

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Off-White Solid