| CAS Number | 181873-33-6 |
| Catalog Number | AG01DK4V(AGN-PC-0QC4LY) |
| Chemical Name | 7-(Tert-Butyl) 2-Methyl 3-Bromo-7-Azabicyclo[2.2.1]Hepta-2,5-Diene-2,7-Dicarboxylate |
| IUPAC Name | 7-O-tert-butyl 2-O-methyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate |
| InChI | InChI=1S/C13H16BrNO4/c1-13(2,3)19-12(17)15-7-5-6-8(15)10(14)9(7)11(16)18-4/h5-8H,1-4H3 |
| InChI Key | IYDVHSSMGFFQGK-UHFFFAOYSA-N |
| MDL Number | MFCD31579962 |
| Molecular Formula | C13H18BrNO4 |
| Molecular Weight | 332.1903 |
| SMILES | Br[C@@H]1[C@@H]2C=C[C@@H](N2C(OC(C)(C)C)=O)C1C(OC)=O |
| Synonyms | 7-tert-butyl 2-methyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate,
7-(tert-Butyl) 2-methyl 3-bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylate,
181873-33-6,
SCHEMBL5225014,
IYDVHSSMGFFQGK-UHFFFAOYSA-N,
CS-0039627,
2-Bromo-7-azabicyclo[2.2.1]hepta-2,5-diene-3,7-dicarboxylic acid 3-methyl 7-tert-butyl ester,
3-Bromo-7-aza-bicyclo[2.2.1]hepta-2,5-diene-2,7-dicarboxylic acid 7-tert-butyl ester 2-methyl ester,
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| Complexity | 489 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 329.026g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 330.178g/mol |
| Monoisotopic Mass | 329.026g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 55.8A^2 |
| Undefined Atom Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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