ethyl (3S)-1-(1-methylpiperidin-1-ium-4-yl)-3-(phenylmethyl)piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-1-(1-methylpiperidin-1-ium-4-yl)-3-(phenylmethyl)piperidine-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-(1-methylpiperidin-1-ium-4-yl)piperidine-3-carboxylate CAS Name: (3S)-1-(1-methyl-4-piperidin-1-iumyl)-3-(phenylmethyl)-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-(1-methylpiperidin-1-ium-4-yl)piperidine-3-carboxylate Traditional Name: (3S)-3-benzyl-1-(1-methylpiperidin-1-ium-4-yl)nipecotic acid ethyl ester Formula: C21H33N2O2+ MolecularWeight: 345.49892

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCCN(C1)C2CC[NH+](CC2)C)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@@]1(CCCN(C1)C2CC[NH+](CC2)C)CC3=CC=CC=C3

InChI

InChI=1S/C21H32N2O2/c1-3-25-20(24)21(16-18-8-5-4-6-9-18)12-7-13-23(17-21)19-10-14-22(2)15-11-19/h4-6,8-9,19H,3,7,10-17H2,1-2H3/p+1/t21-/m0/s1