[(2S)-1-[(4-ethylphenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-chloranyladamantane-1-carboxylate

Systemtic Name: [(2S)-1-[(4-ethylphenyl)amino]-1-oxidanylidene-propan-2-yl] (5S,7R)-3-chloranyladamantane-1-carboxylate Openeye Name: [(1S)-2-(4-ethylanilino)-1-methyl-2-oxo-ethyl] (5S,7R)-3-chloroadamantane-1-carboxylate CAS Name: (5S,7R)-3-chloro-1-adamantanecarboxylic acid [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] (5S,7R)-3-chloroadamantane-1-carboxylate Traditional Name: (5S,7R)-3-chloroadamantane-1-carboxylic acid [(1S)-2-(4-ethylanilino)-2-keto-1-methyl-ethyl] ester Formula: C22H28ClNO3 MolecularWeight: 389.91562

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=CC=C(C=C1)NC(=O)C(C)OC(=O)C23CC4CC(C2)CC(C4)(C3)Cl

Isomeric SMILES

CCC1=CC=C(C=C1)NC(=O)[C@H](C)OC(=O)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)Cl

InChI

InChI=1S/C22H28ClNO3/c1-3-15-4-6-18(7-5-15)24-19(25)14(2)27-20(26)21-9-16-8-17(10-21)12-22(23,11-16)13-21/h4-7,14,16-17H,3,8-13H2,1-2H3,(H,24,25)/t14-,16-,17+,21?,22?/m0/s1