ethyl (3S)-1-[(2S)-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[(2S)-1-(4-ethanoyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxidanylidene-propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1S)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-methyl-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1S)-2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-keto-1-methyl-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C19H29N2O4+ MolecularWeight: 349.44456

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C(C)C(=O)C2=C(C(=C(N2)C)C(=O)C)C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)[C@@H](C)C(=O)C2=C(C(=C(N2)C)C(=O)C)C

InChI

InChI=1S/C19H28N2O4/c1-6-25-19(24)15-8-7-9-21(10-15)13(4)18(23)17-11(2)16(14(5)22)12(3)20-17/h13,15,20H,6-10H2,1-5H3/p+1/t13-,15-/m0/s1