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

Systemtic Name: [2-[(5-chloranyl-2-cyano-phenyl)amino]-2-oxidanylidene-ethyl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [2-(5-chloro-2-cyano-anilino)-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] ester IUPAC Name: [2-(5-chloro-2-cyanoanilino)-2-oxoethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [2-(5-chloro-2-cyano-anilino)-2-keto-ethyl] ester Formula: C20H21ClN2O4 MolecularWeight: 388.84474

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)O)C(=O)OCC(=O)NC4=C(C=CC(=C4)Cl)C#N

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)O)C(=O)OCC(=O)NC4=C(C=CC(=C4)Cl)C#N

InChI

InChI=1S/C20H21ClN2O4/c21-15-2-1-14(9-22)16(4-15)23-17(24)10-27-18(25)19-5-12-3-13(6-19)8-20(26,7-12)11-19/h1-2,4,12-13,26H,3,5-8,10-11H2,(H,23,24)/t12-,13+,19?,20?