| CAS Number | 1422343-95-0 |
| Catalog Number | AG00HWEF(AGN-PC-0WG3VF) |
| Chemical Name | 1,4-Oxazepine-4,7(5H)-dicarboxylic acid, tetrahydro-6-oxo-, 4-(1,1-dimethylethyl) 7-ethyl ester |
| IUPAC Name | 4-O-tert-butyl 7-O-ethyl 6-oxo-1,4-oxazepane-4,7-dicarboxylate |
| InChI | InChI=1S/C13H21NO6/c1-5-18-11(16)10-9(15)8-14(6-7-19-10)12(17)20-13(2,3)4/h10H,5-8H2,1-4H3 |
| InChI Key | KPLRWEADFOJTOD-UHFFFAOYSA-N |
| MDL Number | MFCD28291975 |
| Molecular Formula | C13H21NO6 |
| Molecular Weight | 287.3089 |
| SMILES | O=C1CN(CCOC1C(=O)OCC)C(=O)OC(C)(C)C |
| Synonyms | 4-tert-Butyl 7-ethyl 6-oxo-1,4-oxazepane-4,7-dicarboxylate,
1422343-95-0,
MFCD28291975,
AKOS027255322,
CS-0047405,
4-(tert-Butyl) 7-ethyl 6-oxo-1,4-oxazepane-4,7-dicarboxylate,
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| Complexity | 387 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 287.137g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 287.312g/mol |
| Monoisotopic Mass | 287.137g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 82.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
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Certificate of Analysis
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