ethyl (3S)-1-[(2S)-1-[(4-bromophenyl)amino]-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2S)-1-[(4-bromophenyl)amino]-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1S)-2-(4-bromoanilino)-1-methyl-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1S)-2-(4-bromoanilino)-2-keto-1-methyl-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C17H24BrN2O3+ MolecularWeight: 384.28806

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C(C)C(=O)NC2=CC=C(C=C2)Br

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)[C@@H](C)C(=O)NC2=CC=C(C=C2)Br

InChI

InChI=1S/C17H23BrN2O3/c1-3-23-17(22)13-5-4-10-20(11-13)12(2)16(21)19-15-8-6-14(18)7-9-15/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,19,21)/p+1/t12-,13-/m0/s1