| CAS Number | 928215-97-8 |
| Catalog Number | AG019ER6(AGN-PC-0WG4A1) |
| Chemical Name | tert-Butyl 4-(4-chlorophenyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate |
| IUPAC Name | tert-butyl 3-(4-chlorophenyl)-5-oxo-2H-pyrrole-1-carboxylate |
| InChI | InChI=1S/C15H16ClNO3/c1-15(2,3)20-14(19)17-9-11(8-13(17)18)10-4-6-12(16)7-5-10/h4-8H,9H2,1-3H3 |
| InChI Key | RVTNSVQBHKTRFB-UHFFFAOYSA-N |
| MDL Number | MFCD24469255 |
| Molecular Formula | C15H16ClNO3 |
| Molecular Weight | 293.7454 |
| SMILES | CC(C)(C)OC(=O)N1CC(=CC1=O)c1ccc(Cl)cc1 |
| Synonyms | 928215-97-8,
tert-Butyl 4-(4-chlorophenyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate,
tert-butyl 3-(4-chlorophenyl)-5-oxo-2H-pyrrole-1-carboxylate,
SCHEMBL18190493,
MFCD24469255,
ZINC34959831,
TZ001192,
CS-0035968,
2-Oxo-4-(4-chlorophenyl)-3-pyrroline-1-carboxylic acid tert-butyl ester,
t-Butyl 4-(4-chlorophenyl)-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxylate,
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| Complexity | 431 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 293.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 293.747g/mol |
| Monoisotopic Mass | 293.082g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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