ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ium-1-ylethanoyl)piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ium-1-ylethanoyl)piperidine-3-carboxylate Openeye Name: ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ium-1-ylacetyl)piperidine-3-carboxylate CAS Name: (3S)-3-[(2-fluorophenyl)methyl]-1-[1-oxo-2-(1-piperidin-1-iumyl)ethyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(2-fluorophenyl)methyl]-1-(2-piperidin-1-ium-1-ylacetyl)piperidine-3-carboxylate Traditional Name: (3S)-3-(2-fluorobenzyl)-1-(2-piperidin-1-ium-1-ylacetyl)nipecotic acid ethyl ester Formula: C22H32FN2O3+ MolecularWeight: 391.499483

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCCN(C1)C(=O)C[NH+]2CCCCC2)CC3=CC=CC=C3F

Isomeric SMILES

CCOC(=O)[C@@]1(CCCN(C1)C(=O)C[NH+]2CCCCC2)CC3=CC=CC=C3F

InChI

InChI=1S/C22H31FN2O3/c1-2-28-21(27)22(15-18-9-4-5-10-19(18)23)11-8-14-25(17-22)20(26)16-24-12-6-3-7-13-24/h4-5,9-10H,2-3,6-8,11-17H2,1H3/p+1/t22-/m0/s1