| CAS Number | 1250995-87-9 |
| Catalog Number | AG00HHXG(AGN-PC-0WG4PQ) |
| Chemical Name | tert-butyl (1S,5S,7R)-4,4-dioxo-11-oxa-4λ⁶-thia-3,9-diazatricyclo[5.3.1.0¹,⁵]undecane-9-carboxylate |
| IUPAC Name | tert-butyl (1S,5S,7R)-4,4-dioxo-11-oxa-4λ6-thia-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate |
| InChI | InChI=1S/C12H20N2O5S/c1-11(2,3)19-10(15)14-5-8-4-9-12(7-14,18-8)6-13-20(9,16)17/h8-9,13H,4-7H2,1-3H3/t8-,9+,12-/m1/s1 |
| InChI Key | LLJIJCDEHHTIBW-VDDIYKPWSA-N |
| MDL Number | MFCD28390413 |
| Molecular Formula | C12H20N2O5S |
| Molecular Weight | 304.3626 |
| SMILES | CC(C)(C)OC(=O)N1C[C@H]2C[C@H]3[C@@](CNS3(=O)=O)(C1)O2 |
| Synonyms | 1250995-87-9,
Racemic-(3aS,7R,8aS)-tert-butyl hexahydro-3a,7-epoxyisothiazolo[4,5-c]azepine-5(4H)-carboxylate 1,1-dioxide,
ZINC91303080,
AM804991,
CS-0036666,
(3aS,7R,8aS)-tert-Butyl hexahydro-3a,7-epoxyisothiazolo[4,5-c]azepine-5(4H)-carboxylate 1,1-dioxide,
4,4-Dioxo-11-oxa-4l6-thia-3,9-diaza-tricyclo[5.3.1.01,5]undecane-9-carboxylicacidtert-butylester,
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| Complexity | 535 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 304.109g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 304.361g/mol |
| Monoisotopic Mass | 304.109g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 93.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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