| CAS Number | 1250998-27-6 |
| Catalog Number | AG019ETO(AGN-PC-0WG4PU) |
| Chemical Name | Tert-Butyl Hexahydro-1H-3A,7-Epoxypyrrolo[3,4-C]Azepine-5(4H)-Carboxylate |
| IUPAC Name | tert-butyl 11-oxa-3,9-diazatricyclo[5.3.1.01,5]undecane-9-carboxylate |
| InChI | InChI=1S/C13H22N2O3/c1-12(2,3)18-11(16)15-6-10-4-9-5-14-7-13(9,8-15)17-10/h9-10,14H,4-8H2,1-3H3 |
| InChI Key | JKEWRXWYSXKVEV-UHFFFAOYSA-N |
| MDL Number | MFCD17016829 |
| Molecular Formula | C13H22N2O3 |
| Molecular Weight | 254.3254 |
| SMILES | CC(C)(C)OC(=O)N1CC2CC3CNCC3(C1)O2 |
| Synonyms | Tert-Butyl Hexahydro-1H-3A,7-Epoxypyrrolo[3,4-C]Azepine-5(4H)-Carboxylate,
1250998-27-6,
AM805516,
CS-0036946,
11-Oxa-3,9-diaza-tricyclo[5.3.1.01,5]undecane-9-carboxylicacidtert-butylester,
Tert-Butyl Hexahydro-1H-3A,7-Epoxypyrrolo[3,4-C]Azepine-5(4H)-Carboxylate(WX125036),
|
| Complexity | 366 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.163g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.33g/mol |
| Monoisotopic Mass | 254.163g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 50.8A^2 |
| Undefined Atom Stereocenter Count | 3 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number