ethyl 2-(2-chloroacetamido)-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate

• ChemBase ID: 246000
• Molecular Formular: C16H19ClN2O4
• Molecular Mass: 338.78606
• Monoisotopic Mass: 338.10333478
• SMILES: c1(c(c(c(n1Cc1occc1)C)C)C(=O)OCC)NC(=O)CCl
• Canonical SMILES: CCOC(=O)c1c(C)c(n(c1NC(=O)CCl)Cc1ccco1)C
• InChI: InChI=1S/C16H19ClN2O4/c1-4-22-16(21)14-10(2)11(3)19(9-12-6-5-7-23-12)15(14)18-13(20)8-17/h5-7H,4,8-9H2,1-3H3,(H,18,20)
• InChIKey: JAITUPCKCYANBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)-1-(furan-2-ylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)-1-(furan-2-ylmethyl)-4,5-dimethylpyrrole-3-carboxylate
• Synonyms: ethyl 2-[(chloroacetyl)amino]-1-(2-furylmethyl)-4,5-dimethyl-1H-pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD06660777
• PubChem SID: 164301910
• PubChem CID: 4961894

CALCULATED PROPERTIES

• Acid pKa: 12.99324
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6491385
• LogD (pH = 7.4): 3.6491375
• Log P: 3.6491387
• Molar Refractivity: 88.5513 cm^3
• Polarizability: 32.859573 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.832

Product Information

• Purity: 95%