| CAS Number | 926649-64-1 |
| Catalog Number | AG019EQM(AGN-PC-0W0MI0) |
| Chemical Name | 5H-Pyrrolo[3,4-d]isoxazole-3,5-dicarboxylic acid, 3a,4,6,6a-tetrahydro-, 5-(1,1-dimethylethyl) ester, (3aR,6aS)-rel- |
| IUPAC Name | (3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxylic acid |
| InChI | InChI=1S/C11H16N2O5/c1-11(2,3)17-10(16)13-4-6-7(5-13)18-12-8(6)9(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)/t6-,7+/m0/s1 |
| InChI Key | GEEJYQIQKJTMJM-NKWVEPMBSA-N |
| MDL Number | MFCD31656848 |
| Molecular Formula | C11H16N2O5 |
| Molecular Weight | 256.2551 |
| SMILES | C(=O)(O)C1=NO[C@@H]2[C@H]1CN(C2)C(=O)OC(C)(C)C |
| Synonyms | 926649-64-1,
Cis-5-(Tert-Butoxycarbonyl)-4,5,6,6A-Tetrahydro-3Ah-Pyrrolo[3,4-D]Isoxazole-3-Carboxylic Acid,
ZINC95698580,
CS-0038210,
(3aR,6aS)-5-(tert-Butoxycarbonyl)-4,5,6,6a-tetrahydro-3aH-pyrrolo[3,4-d]isoxazole-3-carboxylic acid,
Cis-5-(Tert-Butoxycarbonyl)-4,5,6,6A-Tetrahydro-3Ah-Pyrrolo[3,4-D]Isoxazole-3-Carboxylic Acid(WX111690),
|
| Complexity | 412 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.106g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.258g/mol |
| Monoisotopic Mass | 256.106g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 88.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.5 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number