| CAS Number | 871115-20-7 |
| Catalog Number | AG00IECX(AGN-PC-0VAURB) |
| Chemical Name | tert-butyl 4-cyano-4-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate |
| IUPAC Name | tert-butyl 4-cyano-4-[(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate |
| InChI | InChI=1S/C13H18F3N3O3/c1-11(2,3)22-10(21)19-6-4-12(8-17,5-7-19)18-9(20)13(14,15)16/h4-7H2,1-3H3,(H,18,20) |
| InChI Key | DNISAVDKJKYXOM-UHFFFAOYSA-N |
| MDL Number | MFCD24466403 |
| Molecular Formula | C13H18F3N3O3 |
| Molecular Weight | 321.2955 |
| SMILES | CC(C)(C)OC(=O)N1CCC(CC1)(NC(=O)C(F)(F)F)C#N |
| Synonyms | 871115-20-7,
tert-Butyl 4-cyano-4-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate,
SCHEMBL1684776,
DNISAVDKJKYXOM-UHFFFAOYSA-N,
MFCD24466403,
ZINC116851171,
4-Cyano-4-(2,2,2-trifluoro-acetylamino)-piperidine-1-carboxylic acid tert-butyl ester,
CS-0037275,
t-Butyl 4-cyano-4-(2,2,2-trifluoroacetamido)piperidine-1-carboxylate,
1-Piperidinecarboxylic acid, 4-cyano-4-[(trifluoroacetyl)amino]-,1,1-dimethylethyl ester,
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| Complexity | 494 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 321.13g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 321.3g/mol |
| Monoisotopic Mass | 321.13g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 82.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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