| CAS Number | 1951439-48-7 |
| Catalog Number | AG00I362(AGN-PC-0WQZT1) |
| Chemical Name | 1-tert-Butyl 2-(4-chlorophenyl)methyl pyrrole-1,2-dicarboxylate |
| IUPAC Name | 1-O-tert-butyl 2-O-[(4-chlorophenyl)methyl] pyrrole-1,2-dicarboxylate |
| InChI | InChI=1S/C17H18ClNO4/c1-17(2,3)23-16(21)19-10-4-5-14(19)15(20)22-11-12-6-8-13(18)9-7-12/h4-10H,11H2,1-3H3 |
| InChI Key | ZVWSVEQQFZWMIB-UHFFFAOYSA-N |
| MDL Number | MFCD30182391 |
| Molecular Formula | C17H18ClNO4 |
| Molecular Weight | 335.7821 |
| SMILES | Clc1ccc(cc1)COC(=O)c1cccn1C(=O)OC(C)(C)C |
| Synonyms | 1-tert-Butyl 2-(4-chlorophenyl)methyl pyrrole-1,2-dicarboxylate,
1951439-48-7,
|
| Complexity | 427 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 335.092g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 335.784g/mol |
| Monoisotopic Mass | 335.092g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 57.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.2 |
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Certificate of Analysis
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