[(2R)-1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-oxidanyladamantane-1-carboxylate

Systemtic Name: [(2R)-1-[(3-chloranyl-4-cyano-phenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [(1R)-2-(3-chloro-4-cyano-anilino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [(1R)-2-(3-chloro-4-cyano-anilino)-2-keto-1-methyl-ethyl] ester Formula: C21H23ClN2O4 MolecularWeight: 402.87132

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23ClN2O4/c1-12(18(25)24-16-3-2-15(10-23)17(22)5-16)28-19(26)20-6-13-4-14(7-20)9-21(27,8-13)11-20/h2-3,5,12-14,27H,4,6-9,11H2,1H3,(H,24,25)/t12-,13-,14+,20?,21?/m1/s1