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

Systemtic Name: [(2S)-1-[(5-chloranyl-2-methyl-phenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-oxidanyladamantane-1-carboxylate Openeye Name: [(1S)-2-(5-chloro-2-methyl-anilino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-hydroxyadamantane-1-carboxylate CAS Name: (5S,7R)-3-hydroxy-1-adamantanecarboxylic acid [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (5S,7R)-3-hydroxyadamantane-1-carboxylate Traditional Name: (5S,7R)-3-hydroxyadamantane-1-carboxylic acid [(1S)-2-(5-chloro-2-methyl-anilino)-2-keto-1-methyl-ethyl] ester Formula: C21H26ClNO4 MolecularWeight: 391.88844

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)Cl)NC(=O)C(C)OC(=O)C23CC4CC(C2)CC(C4)(C3)O

Isomeric SMILES

CC1=C(C=C(C=C1)Cl)NC(=O)[C@H](C)OC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)O

InChI

InChI=1S/C21H26ClNO4/c1-12-3-4-16(22)6-17(12)23-18(24)13(2)27-19(25)20-7-14-5-15(8-20)10-21(26,9-14)11-20/h3-4,6,13-15,26H,5,7-11H2,1-2H3,(H,23,24)/t13-,14-,15+,20?,21?/m0/s1