| CAS Number | 1336913-03-1 |
| Catalog Number | AG01ENHM(AGN-PC-3H45LK) |
| Chemical Name | N-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,5-dimethoxybenzamidetrifluoroacetate |
| IUPAC Name | N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2,5-dimethoxybenzamide;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C16H22N2O3.C2HF3O2/c1-20-12-3-4-15(21-2)13(9-12)16(19)17-14-10-18-7-5-11(14)6-8-18;3-2(4,5)1(6)7/h3-4,9,11,14H,5-8,10H2,1-2H3,(H,17,19);(H,6,7)/t14-;/m1./s1 |
| InChI Key | GLKCNNXBIUCCJJ-PFEQFJNWSA-N |
| MDL Number | MFCD31689251 |
| Molecular Formula | C18H23F3N2O5 |
| Molecular Weight | 404.3808 |
| SMILES | FC(C(=O)O)(F)F.COC1=C(C(=O)N[C@@H]2CN3CCC2CC3)C=C(C=C1)OC |
| Synonyms | 1336913-03-1,
PSEM 89S,
N-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,5-dimethoxybenzamidetrifluoroacetate,
N-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-2,5-dimethoxybenzamide trifluoroacetate,
|
| Complexity | 452 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 404.156g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 28 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 404.386g/mol |
| Monoisotopic Mass | 404.156g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 88.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number