methyl (2S)-1-[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S)-1-[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S)-1-[1-[4-(3-phenylpropanoylamino)phenyl]-4-piperidyl]pyrrolidin-1-ium-2-carboxylate CAS Name: (2S)-1-[1-[4-[(1-oxo-3-phenylpropyl)amino]phenyl]-4-piperidinyl]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S)-1-[1-[4-(3-phenylpropanoylamino)phenyl]piperidin-4-yl]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S)-1-[1-[4-(hydrocinnamoylamino)phenyl]-4-piperidyl]pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C26H34N3O3+ MolecularWeight: 436.56646

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCC[NH+]1C2CCN(CC2)C3=CC=C(C=C3)NC(=O)CCC4=CC=CC=C4

Isomeric SMILES

COC(=O)[C@@H]1CCC[NH+]1C2CCN(CC2)C3=CC=C(C=C3)NC(=O)CCC4=CC=CC=C4

InChI

InChI=1S/C26H33N3O3/c1-32-26(31)24-8-5-17-29(24)23-15-18-28(19-16-23)22-12-10-21(11-13-22)27-25(30)14-9-20-6-3-2-4-7-20/h2-4,6-7,10-13,23-24H,5,8-9,14-19H2,1H3,(H,27,30)/p+1/t24-/m0/s1