| CAS Number | 696588-84-8 |
| Catalog Number | AG01BBHP(AGN-PC-0TWC15) |
| Chemical Name | tert-Butyl 4-(4-cyano-2-fluorophenoxy)piperidine-1-carboxylate |
| IUPAC Name | tert-butyl 4-(4-cyano-2-fluorophenoxy)piperidine-1-carboxylate |
| InChI | InChI=1S/C17H21FN2O3/c1-17(2,3)23-16(21)20-8-6-13(7-9-20)22-15-5-4-12(11-19)10-14(15)18/h4-5,10,13H,6-9H2,1-3H3 |
| InChI Key | HTMNGFLPBNHVAC-UHFFFAOYSA-N |
| MDL Number | MFCD28506010 |
| Molecular Formula | C17H21FN2O3 |
| Molecular Weight | 320.3586 |
| SMILES | CC(OC(N1CCC(OC2=C(F)C=C(C#N)C=C2)CC1)=O)(C)C |
| Synonyms | tert-butyl 4-(4-cyano-2-fluorophenoxy)piperidine-1-carboxylate,
696588-84-8,
SCHEMBL223791,
HTMNGFLPBNHVAC-UHFFFAOYSA-N,
AKOS033756096,
ZINC113338706,
A1-11690,
Z2069946204,
4-(4-cyano-2-fluorophenoxy)piperidine-1-carboxylic acid tert-butyl ester,
|
| Complexity | 460 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 320.154g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 320.364g/mol |
| Monoisotopic Mass | 320.154g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
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