ethyl [(2-oxo-2-phenylethyl)carbamoyl]formate

• ChemBase ID: 292295
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: CCOC(=O)C(=O)NCC(=O)c1ccccc1
• Canonical SMILES: CCOC(=O)C(=O)NCC(=O)c1ccccc1
• InChI: InChI=1S/C12H13NO4/c1-2-17-12(16)11(15)13-8-10(14)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)
• InChIKey: FJIIFNUNDAWHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(2-oxo-2-phenylethyl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(2-oxo-2-phenylethyl)carbamoyl]formate
• Synonyms: Ethyl 2-oxo-2-((2-oxo-2-phenylethyl)amino)acetate

Database IDs

• CAS Number: 84978-66-5
• PubChem SID: 180677826
• PubChem CID: 12830685

CALCULATED PROPERTIES

• Acid pKa: 11.3987465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1212391
• LogD (pH = 7.4): 1.121201
• Log P: 1.1212395
• Molar Refractivity: 60.5769 cm^3
• Polarizability: 23.448214 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%