ethyl [(3,4-dimethylphenyl)carbamoyl]formate

• ChemBase ID: 78648
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: N(c1ccc(c(c1)C)C)C(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C12H15NO3/c1-4-16-12(15)11(14)13-10-6-5-8(2)9(3)7-10/h5-7H,4H2,1-3H3,(H,13,14)
• InChIKey: WGQGYKSFMHBSCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(3,4-dimethylphenyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(3,4-dimethylphenyl)carbamoyl]formate
• Synonyms: ethyl 2-(3,4-dimethylanilino)-2-oxoacetate

Database IDs

• MDL Number: MFCD00205892
• PubChem SID: 162043411
• PubChem CID: 366793

CALCULATED PROPERTIES

• Acid pKa: 10.910381
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9334269
• LogD (pH = 7.4): 2.933301
• Log P: 2.9334285
• Molar Refractivity: 62.316 cm^3
• Polarizability: 23.195644 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true