ethyl 2-carbamoyl-3-methyl-3-(propan-2-yl)oxirane-2-carboxylate

• ChemBase ID: 83596
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: O1C(C1(C(C)C)C)(C(=O)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1(OC1(C)C(C)C)C(=O)N
• InChI: InChI=1S/C10H17NO4/c1-5-14-8(13)10(7(11)12)9(4,15-10)6(2)3/h6H,5H2,1-4H3,(H2,11,12)
• InChIKey: MHYJIDJBZIRGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamoyl-3-methyl-3-(propan-2-yl)oxirane-2-carboxylate
• IUPAC Traditional name: ethyl 2-carbamoyl-3-isopropyl-3-methyloxirane-2-carboxylate
• Synonyms: ethyl 2-(aminocarbonyl)-3-isopropyl-3-methyloxirane-2-carboxylate

Database IDs

• MDL Number: MFCD00101137
• PubChem SID: 162070713
• PubChem CID: 536272

CALCULATED PROPERTIES

• Acid pKa: 15.387885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.78169006
• LogD (pH = 7.4): 0.78169006
• Log P: 0.78169006
• Molar Refractivity: 52.4654 cm^3
• Polarizability: 21.170666 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true