tert-butyl 4-[5-(trifluoromethylsulfonyloxy)pyridin-3-yl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[5-(trifluoromethylsulfonyloxy)pyridin-3-yl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[5-(trifluoromethylsulfonyloxy)-3-pyridyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[5-(trifluoromethylsulfonyloxy)-3-pyridinyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[5-(trifluoromethylsulfonyloxy)pyridin-3-yl]-1,4-diazepane-1-carboxylate Traditional Name: 4-(5-triflyloxy-3-pyridyl)-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C16H22F3N3O5S MolecularWeight: 425.42319

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC(=CN=C2)OS(=O)(=O)C(F)(F)F

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC(=CN=C2)OS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C16H22F3N3O5S/c1-15(2,3)26-14(23)22-6-4-5-21(7-8-22)12-9-13(11-20-10-12)27-28(24,25)16(17,18)19/h9-11H,4-8H2,1-3H3