ethyl (6E)-1-(carbamoylamino)-2-methyl-6-(phenylmethylidene)-1H,4H,5H,6H-cyclopenta[b]pyrrole-3-carboxylate

• ChemBase ID: 254175
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: n1(c2c(c(c1C)C(=O)OCC)CC/C/2=C\c1ccccc1)NC(=O)N
• Canonical SMILES: CCOC(=O)c1c2CC/C(=C\c3ccccc3)/c2n(c1C)NC(=O)N
• InChI: InChI=1S/C19H21N3O3/c1-3-25-18(23)16-12(2)22(21-19(20)24)17-14(9-10-15(16)17)11-13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H3,20,21,24)/b14-11+
• InChIKey: PWFMICIGDWTHGT-SDNWHVSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (6E)-1-(carbamoylamino)-2-methyl-6-(phenylmethylidene)-1H,4H,5H,6H-cyclopenta[b]pyrrole-3-carboxylate
• IUPAC Traditional name: ethyl (6E)-1-(carbamoylamino)-2-methyl-6-(phenylmethylidene)-4H,5H-cyclopenta[b]pyrrole-3-carboxylate
• Synonyms: ethyl 1-[(aminocarbonyl)amino]-6-benzylidene-2-methyl-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-3-carboxylate

Database IDs

• MDL Number: MFCD02711512
• PubChem SID: 164310085
• PubChem CID: 6117359

CALCULATED PROPERTIES

• Acid pKa: 15.0683565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.62979
• LogD (pH = 7.4): 2.6297903
• Log P: 2.6297903
• Molar Refractivity: 98.547 cm^3
• Polarizability: 36.30516 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.78

Product Information

• Purity: 95%