| CAS Number | 1036959-27-9 |
| Catalog Number | AG0095M6(AGN-PC-0WH504) |
| Chemical Name | (2R)-1-[2-[(3-Hydroxytricyclo[3.3.1.1(3,7)]dec-1-yl)amino]acetyl]-2-pyrrolidinecarbonitrile |
| IUPAC Name | (2R)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile |
| InChI | InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12-,13+,14-,16?,17?/m1/s1 |
| InChI Key | SYOKIDBDQMKNDQ-AUPQCFOMSA-N |
| MDL Number | MFCD13250201 |
| Molecular Formula | C17H25N3O2 |
| Molecular Weight | 303.3993 |
| SMILES | OC12CC3(CC(CC(C1)C3)C2)NCC(=O)N2[C@H](CCC2)C#N |
| Synonyms | ZINC4631433,
ACN-027555,
1036959-27-9,
2-Pyrrolidinecarbonitrile, 1-[2-[(3-hydroxytricyclo[3.3.1.13,7]dec-1-yl)amino]acetyl]-, (2R)-,
(R)-Vildagliptin,
CS-O-15106,
|
| Complexity | 523 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 303.195g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 303.406g/mol |
| Monoisotopic Mass | 303.195g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 76.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number