ethyl 4-[(3S)-3-[(3-phenylpropanoylamino)methyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-3-[(3-phenylpropanoylamino)methyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate Openeye Name: ethyl 4-[(3S)-3-[(3-phenylpropanoylamino)methyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate CAS Name: 4-[(3S)-3-[[(1-oxo-3-phenylpropyl)amino]methyl]-1-piperidin-1-iumyl]-1-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-3-[(3-phenylpropanoylamino)methyl]piperidin-1-ium-1-yl]piperidine-1-carboxylate Traditional Name: 4-[(3S)-3-[(hydrocinnamoylamino)methyl]piperidin-1-ium-1-yl]piperidine-1-carboxylic acid ethyl ester Formula: C23H36N3O3+ MolecularWeight: 402.55024

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCC(CC1)[NH+]2CCCC(C2)CNC(=O)CCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)N1CCC(CC1)[NH+]2CCC[C@H](C2)CNC(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C23H35N3O3/c1-2-29-23(28)25-15-12-21(13-16-25)26-14-6-9-20(18-26)17-24-22(27)11-10-19-7-4-3-5-8-19/h3-5,7-8,20-21H,2,6,9-18H2,1H3,(H,24,27)/p+1/t20-/m0/s1