tert-butyl 4-[(2R)-4-(6-chloranylpyridin-3-yl)-4-oxidanylidene-butan-2-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: tert-butyl 4-[(2R)-4-(6-chloranylpyridin-3-yl)-4-oxidanylidene-butan-2-yl]piperazin-4-ium-1-carboxylate Openeye Name: tert-butyl 4-[(1R)-3-(6-chloro-3-pyridyl)-1-methyl-3-oxo-propyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(2R)-4-(6-chloro-3-pyridinyl)-4-oxobutan-2-yl]-1-piperazin-4-iumcarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[(2R)-4-(6-chloropyridin-3-yl)-4-oxobutan-2-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(1R)-3-(6-chloro-3-pyridyl)-3-keto-1-methyl-propyl]piperazin-4-ium-1-carboxylic acid tert-butyl ester Formula: C18H27ClN3O3+ MolecularWeight: 368.87828

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(=O)C1=CN=C(C=C1)Cl)[NH+]2CCN(CC2)C(=O)OC(C)(C)C

Isomeric SMILES

C[C@H](CC(=O)C1=CN=C(C=C1)Cl)[NH+]2CCN(CC2)C(=O)OC(C)(C)C

InChI

InChI=1S/C18H26ClN3O3/c1-13(11-15(23)14-5-6-16(19)20-12-14)21-7-9-22(10-8-21)17(24)25-18(2,3)4/h5-6,12-13H,7-11H2,1-4H3/p+1/t13-/m1/s1