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

Systemtic Name: ethyl (3S)-1-[3-[(4-bromanyl-2-fluoranyl-phenyl)amino]-3-oxidanylidene-propyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[3-(4-bromo-2-fluoro-anilino)-3-oxo-propyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[3-(4-bromo-2-fluoroanilino)-3-oxopropyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[3-(4-bromo-2-fluoro-anilino)-3-keto-propyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C17H23BrFN2O3+ MolecularWeight: 402.278523

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H22BrFN2O3/c1-2-24-17(23)12-4-3-8-21(11-12)9-7-16(22)20-15-6-5-13(18)10-14(15)19/h5-6,10,12H,2-4,7-9,11H2,1H3,(H,20,22)/p+1/t12-/m0/s1