methyl (2S)-4-(3-fluorophenyl)carbonyl-1-piperidin-1-ium-4-ylcarbonyl-piperazine-2-carboxylate

Systemtic Name: methyl (2S)-4-(3-fluorophenyl)carbonyl-1-piperidin-1-ium-4-ylcarbonyl-piperazine-2-carboxylate Openeye Name: methyl (2S)-4-(3-fluorobenzoyl)-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxylate CAS Name: (2S)-4-[(3-fluorophenyl)-oxomethyl]-1-[oxo(4-piperidin-1-iumyl)methyl]-2-piperazinecarboxylic acid methyl ester IUPAC Name: methyl (2S)-4-(3-fluorobenzoyl)-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxylate Traditional Name: (2S)-4-(3-fluorobenzoyl)-1-(piperidin-1-ium-4-carbonyl)piperazine-2-carboxylic acid methyl ester Formula: C19H25FN3O4+ MolecularWeight: 378.417903

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CN(CCN1C(=O)C2CC[NH2+]CC2)C(=O)C3=CC(=CC=C3)F

Isomeric SMILES

COC(=O)[C@@H]1CN(CCN1C(=O)C2CC[NH2+]CC2)C(=O)C3=CC(=CC=C3)F

InChI

InChI=1S/C19H24FN3O4/c1-27-19(26)16-12-22(17(24)14-3-2-4-15(20)11-14)9-10-23(16)18(25)13-5-7-21-8-6-13/h2-4,11,13,16,21H,5-10,12H2,1H3/p+1/t16-/m0/s1