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

Systemtic Name: ethyl (3S)-1-[(2S)-1-[(4-morpholin-4-ylphenyl)amino]-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1S)-1-methyl-2-(4-morpholinoanilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-1-[4-(4-morpholinyl)anilino]-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1S)-2-keto-1-methyl-2-(4-morpholinoanilino)ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H32N3O4+ MolecularWeight: 390.49648

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C(C)C(=O)NC2=CC=C(C=C2)N3CCOCC3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)[C@@H](C)C(=O)NC2=CC=C(C=C2)N3CCOCC3

InChI

InChI=1S/C21H31N3O4/c1-3-28-21(26)17-5-4-10-24(15-17)16(2)20(25)22-18-6-8-19(9-7-18)23-11-13-27-14-12-23/h6-9,16-17H,3-5,10-15H2,1-2H3,(H,22,25)/p+1/t16-,17-/m0/s1