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

Systemtic Name: [(2S)-1-[(3-methoxyphenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [(1S)-2-(3-methoxyanilino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [(1S)-2-keto-2-(m-anisidino)-1-methyl-ethyl] ester Formula: C21H26ClNO4 MolecularWeight: 391.88844

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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