| CAS Number | 2138078-96-1 |
| Catalog Number | AG01ELBB |
| Chemical Name | 7-bromo-4-[(tert-butoxy)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylic acid |
| IUPAC Name | 7-bromo-4-[(2-methylpropan-2-yl)oxycarbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid |
| InChI | InChI=1S/C15H18BrNO5/c1-15(2,3)22-14(20)17-4-5-21-12-9(8-17)6-10(16)7-11(12)13(18)19/h6-7H,4-5,8H2,1-3H3,(H,18,19) |
| InChI Key | DGOFSTDOTPEOHE-UHFFFAOYSA-N |
| MDL Number | MFCD31613129 |
| Molecular Formula | C15H18BrNO5 |
| Molecular Weight | 372.2111 |
| SMILES | CC(OC(N1CC2=C(C(C(O)=O)=CC(=C2)Br)OCC1)=O)(C)C |
| Synonyms | 7-bromo-4-[(tert-butoxy)carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxylic acid,
2138078-96-1,
|
| Complexity | 436 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 371.037g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 372.215g/mol |
| Monoisotopic Mass | 371.037g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 76.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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