| CAS Number | 1253789-07-9 |
| Catalog Number | AG009XFJ |
| Chemical Name | 1-tert-Butyl 3-methyl 1,4-diazepane-1,3-dicarboxylate |
| IUPAC Name | 1-O-tert-butyl 3-O-methyl 1,4-diazepane-1,3-dicarboxylate |
| InChI | InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-7-5-6-13-9(8-14)10(15)17-4/h9,13H,5-8H2,1-4H3 |
| InChI Key | YSYMUPJCVXOHAH-UHFFFAOYSA-N |
| MDL Number | MFCD16295149 |
| Molecular Formula | C12H22N2O4 |
| Molecular Weight | 258.3141 |
| SMILES | N1(CC(NCCC1)C(=O)OC)C(=O)OC(C)(C)C |
| Synonyms | 1-tert-butyl 3-methyl 1,4-diazepane-1,3-dicarboxylate,
1253789-07-9,
1-tert-butyl 3-methyl 1,4-diazepane-1,3-dicarboxylate-HCl,
CTK8C6734,
AKOS015851404,
SY201012,
Methyl 1-Boc-1,4-diazepane-3-carboxylate,
TC-065382,
MFCD12755515 (95%),
Z2737795228,
1-tert-butyl 3-methyl 1,4-diazepane-1,3-dicarboxylate HCl,
|
| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.158g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 258.318g/mol |
| Monoisotopic Mass | 258.158g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 67.9A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number