ethanedioic acid; methyl (3R,4S)-3-methyl-1-phenethyl-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate

Systemtic Name: ethanedioic acid; methyl (3R,4S)-3-methyl-1-phenethyl-4-[phenyl(propanoyl)amino]piperidine-4-carboxylate Openeye Name: methyl (3R,4S)-3-methyl-1-phenethyl-4-(N-propanoylanilino)piperidine-4-carboxylate; oxalic acid CAS Name: (3R,4S)-3-methyl-4-[N-(1-oxopropyl)anilino]-1-phenethyl-4-piperidinecarboxylic acid methyl ester; oxalic acid IUPAC Name: methyl (3R,4S)-3-methyl-1-phenethyl-4-(N-propanoylanilino)piperidine-4-carboxylate; oxalic acid Traditional Name: (3R,4S)-3-methyl-1-phenethyl-4-(N-propionylanilino)isonipecotic acid methyl ester; oxalic acid Formula: C27H34N2O7 MolecularWeight: 498.56806

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2C)CCC3=CC=CC=C3)C(=O)OC.C(=O)(C(=O)O)O

Isomeric SMILES

CCC(=O)N(C1=CC=CC=C1)[C@]2(CCN(C[C@H]2C)CCC3=CC=CC=C3)C(=O)OC.C(=O)(C(=O)O)O

InChI

InChI=1S/C25H32N2O3.C2H2O4/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21;3-1(4)2(5)6/h5-14,20H,4,15-19H2,1-3H3;(H,3,4)(H,5,6)/t20-,25+;/m1./s1