methyl (3S)-4-[[2-chloranyl-5-(trifluoromethyl)phenyl]amino]-4-oxidanylidene-3-piperidin-1-ium-1-yl-butanoate

Systemtic Name: methyl (3S)-4-[[2-chloranyl-5-(trifluoromethyl)phenyl]amino]-4-oxidanylidene-3-piperidin-1-ium-1-yl-butanoate Openeye Name: methyl (3S)-4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxo-3-piperidin-1-ium-1-yl-butanoate CAS Name: (3S)-4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxo-3-(1-piperidin-1-iumyl)butanoic acid methyl ester IUPAC Name: methyl (3S)-4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxo-3-piperidin-1-ium-1-ylbutanoate Traditional Name: (3S)-4-[2-chloro-5-(trifluoromethyl)anilino]-4-keto-3-piperidin-1-ium-1-yl-butyric acid methyl ester Formula: C17H21ClF3N2O3+ MolecularWeight: 393.80845

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC(C(=O)NC1=C(C=CC(=C1)C(F)(F)F)Cl)[NH+]2CCCCC2

Isomeric SMILES

COC(=O)C[C@@H](C(=O)NC1=C(C=CC(=C1)C(F)(F)F)Cl)[NH+]2CCCCC2

InChI

InChI=1S/C17H20ClF3N2O3/c1-26-15(24)10-14(23-7-3-2-4-8-23)16(25)22-13-9-11(17(19,20)21)5-6-12(13)18/h5-6,9,14H,2-4,7-8,10H2,1H3,(H,22,25)/p+1/t14-/m0/s1