[(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-chloranyl-4,6-dimethyl-pyridine-3-carboxylate

Systemtic Name: [(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-chloranyl-4,6-dimethyl-pyridine-3-carboxylate Openeye Name: [(1S)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2-chloro-4,6-dimethyl-pyridine-3-carboxylate CAS Name: 2-chloro-4,6-dimethyl-3-pyridinecarboxylic acid [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate Traditional Name: 2-chloro-4,6-dimethyl-nicotinic acid [(1S)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C21H27ClN2O3 MolecularWeight: 390.90368

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=C1C(=O)OC(C)C(=O)NC23CC4CC(C2)CC(C4)C3)Cl)C

Isomeric SMILES

CC1=CC(=NC(=C1C(=O)O[C@@H](C)C(=O)NC23CC4CC(C2)CC(C4)C3)Cl)C

InChI

InChI=1S/C21H27ClN2O3/c1-11-4-12(2)23-18(22)17(11)20(26)27-13(3)19(25)24-21-8-14-5-15(9-21)7-16(6-14)10-21/h4,13-16H,5-10H2,1-3H3,(H,24,25)/t13-,14?,15?,16?,21?/m0/s1