ethyl (3S)-1-[[1-(2-chloranylpyridin-3-yl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[[1-(2-chloranylpyridin-3-yl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[[1-(2-chloro-3-pyridyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[[1-(2-chloro-3-pyridinyl)-2-pyrrolyl]methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[[1-(2-chloropyridin-3-yl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[[1-(2-chloro-3-pyridyl)pyrrol-2-yl]methyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C18H23ClN3O2+ MolecularWeight: 348.84712

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC2=CC=CN2C3=C(N=CC=C3)Cl

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC2=CC=CN2C3=C(N=CC=C3)Cl

InChI

InChI=1S/C18H22ClN3O2/c1-2-24-18(23)14-6-4-10-21(12-14)13-15-7-5-11-22(15)16-8-3-9-20-17(16)19/h3,5,7-9,11,14H,2,4,6,10,12-13H2,1H3/p+1/t14-/m0/s1