ethyl (3S)-1-[2-[(4-bromanyl-2-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-[(4-bromanyl-2-fluoranyl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-(4-bromo-2-fluoro-anilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(4-bromo-2-fluoro-anilino)-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C16H21BrFN2O3+ MolecularWeight: 388.251943

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H20BrFN2O3/c1-2-23-16(22)11-4-3-7-20(9-11)10-15(21)19-14-6-5-12(17)8-13(14)18/h5-6,8,11H,2-4,7,9-10H2,1H3,(H,19,21)/p+1/t11-/m0/s1