[(2R)-1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-chloranyladamantane-1-carboxylate

Systemtic Name: [(2R)-1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [(1R)-2-(3-cyanoanilino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [(1R)-2-(3-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C21H23ClN2O3 MolecularWeight: 386.87192

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC(=C1)C#N)OC(=O)C23CC4CC(C2)CC(C4)(C3)Cl

Isomeric SMILES

C[C@H](C(=O)NC1=CC=CC(=C1)C#N)OC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Cl

InChI

InChI=1S/C21H23ClN2O3/c1-13(18(25)24-17-4-2-3-14(6-17)11-23)27-19(26)20-7-15-5-16(8-20)10-21(22,9-15)12-20/h2-4,6,13,15-16H,5,7-10,12H2,1H3,(H,24,25)/t13-,15-,16+,20?,21?/m1/s1