ethyl 5-phenyl-2-(pyrrolidin-1-yl)-1H-pyrrole-3-carboxylate

• ChemBase ID: 40741
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: c1(c([nH]c(c1)c1ccccc1)N1CCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc([nH]c1N1CCCC1)c1ccccc1
• InChI: InChI=1S/C17H20N2O2/c1-2-21-17(20)14-12-15(13-8-4-3-5-9-13)18-16(14)19-10-6-7-11-19/h3-5,8-9,12,18H,2,6-7,10-11H2,1H3
• InChIKey: TVCCVTNTSHOKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-phenyl-2-(pyrrolidin-1-yl)-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 5-phenyl-2-(pyrrolidin-1-yl)-1H-pyrrole-3-carboxylate
• Synonyms: Ethyl 5-phenyl-2-(1-pyrrolidinyl)-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD00171771
• PubChem SID: 162045504
• PubChem CID: 2763615

CALCULATED PROPERTIES

• Acid pKa: 12.229271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5837731
• LogD (pH = 7.4): 3.5837681
• Log P: 3.5837736
• Molar Refractivity: 83.8273 cm^3
• Polarizability: 33.030804 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169 °C; 167-169°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%