ethyl (3S)-3-(phenylmethyl)-1-(1-propan-2-ylpiperidin-1-ium-4-yl)piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-3-(phenylmethyl)-1-(1-propan-2-ylpiperidin-1-ium-4-yl)piperidine-3-carboxylate Openeye Name: ethyl (3S)-3-benzyl-1-(1-isopropylpiperidin-1-ium-4-yl)piperidine-3-carboxylate CAS Name: (3S)-3-(phenylmethyl)-1-(1-propan-2-yl-4-piperidin-1-iumyl)-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-benzyl-1-(1-propan-2-ylpiperidin-1-ium-4-yl)piperidine-3-carboxylate Traditional Name: (3S)-3-benzyl-1-(1-isopropylpiperidin-1-ium-4-yl)nipecotic acid ethyl ester Formula: C23H37N2O2+ MolecularWeight: 373.55208

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H36N2O2/c1-4-27-22(26)23(17-20-9-6-5-7-10-20)13-8-14-25(18-23)21-11-15-24(16-12-21)19(2)3/h5-7,9-10,19,21H,4,8,11-18H2,1-3H3/p+1/t23-/m0/s1