ethyl 2-phenyl-2-(1H-pyrrol-1-yl)acetate

• ChemBase ID: 86259
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: n1(C(c2ccccc2)C(=O)OCC)cccc1
• Canonical SMILES: CCOC(=O)C(n1cccc1)c1ccccc1
• InChI: InChI=1S/C14H15NO2/c1-2-17-14(16)13(15-10-6-7-11-15)12-8-4-3-5-9-12/h3-11,13H,2H2,1H3
• InChIKey: KDWUERNOAYIKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-phenyl-2-(1H-pyrrol-1-yl)acetate
• IUPAC Traditional name: ethyl 2-phenyl-2-(pyrrol-1-yl)acetate
• Synonyms: Ethyl phenyl(1H-pyrrol-1-yl)acetate

Database IDs

• MDL Number: MFCD01313322
• PubChem SID: 162073375
• PubChem CID: 2798193

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1939206
• LogD (pH = 7.4): 3.1939206
• Log P: 3.1939206
• Molar Refractivity: 65.6737 cm^3
• Polarizability: 25.755005 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53.5-56°C

Safety Information

• Storage Warning: Harmful