tert-butyl (1R,6R)-5-(2-phenylsulfanylethanoyl)-9-azabicyclo[4.2.1]non-4-ene-9-carboxylate

Systemtic Name: tert-butyl (1R,6R)-5-(2-phenylsulfanylethanoyl)-9-azabicyclo[4.2.1]non-4-ene-9-carboxylate Openeye Name: tert-butyl (1R,6R)-5-(2-phenylsulfanylacetyl)-9-azabicyclo[4.2.1]non-4-ene-9-carboxylate CAS Name: (1R,6R)-5-[1-oxo-2-(phenylthio)ethyl]-9-azabicyclo[4.2.1]non-4-ene-9-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (1R,6R)-5-(2-phenylsulfanylacetyl)-9-azabicyclo[4.2.1]non-4-ene-9-carboxylate Traditional Name: (1R,6R)-5-[2-(phenylthio)acetyl]-9-azabicyclo[4.2.1]non-4-ene-9-carboxylic acid tert-butyl ester Formula: C21H27NO3S MolecularWeight: 373.50898

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1C2CCC=C(C1CC2)C(=O)CSC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)N1[C@@H]2CCC=C([C@H]1CC2)C(=O)CSC3=CC=CC=C3

InChI

InChI=1S/C21H27NO3S/c1-21(2,3)25-20(24)22-15-8-7-11-17(18(22)13-12-15)19(23)14-26-16-9-5-4-6-10-16/h4-6,9-11,15,18H,7-8,12-14H2,1-3H3/t15-,18-/m1/s1