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

Systemtic Name: [(2R)-1-[(3-cyanophenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [(1R)-2-(3-cyanoanilino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-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-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [(1R)-2-(3-cyanoanilino)-2-keto-1-methyl-ethyl] ester Formula: C21H24N2O4 MolecularWeight: 368.42626

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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)O

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)O

InChI

InChI=1S/C21H24N2O4/c1-13(18(24)23-17-4-2-3-14(6-17)11-22)27-19(25)20-7-15-5-16(8-20)10-21(26,9-15)12-20/h2-4,6,13,15-16,26H,5,7-10,12H2,1H3,(H,23,24)/t13-,15-,16+,20?,21?/m1/s1