(3R)-1-Benzyl-3-Piperidinyl Methyl (4S)-2,6-Dimethyl-4-(3-Nitrophenyl)-1,4-Dihydro-3,5-Pyridinedicarboxylate

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Properties Simple | Detailed

Formula C28H31N3O6
IUPAC Name (4s)-5-[[(1r,3r)-1-[(e)-2-ethylbut-2-enyl]-3-piperidyl]oxycarbonyl]-2,6-dimethyl-4-[(z)-1-[(e)-2-nitrovinyl]prop-1-enyl]-4,5-dihydro-3h-pyridin-1-ium-3-carboxylate
Molecular Mass 505.562 g·mol−1
Heat of Formation -543.1 ± 16.7 kJ·mol−1
Dipole Moment 10.50 ± 1.08 D
Volume 597.86 Å 3
Surface Area 477.7 Å 2
HOMO Energy -8.69 ± 0.55 eV
LUMO Energy 2.07 ± eV
Point Group Symmetry C1
Synonyms
  • (4s)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid o3-[(3r)-1-(benzyl)-3-piperidyl] o5-methyl ester
  • (4s)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid o5-methyl o3-[(3r)-1-(phenylmethyl)-3-piperidinyl] ester
  • o5-methyl o3-[(3r)-1-(phenylmethyl)-3-piperidyl] (4s)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
  • o5-methyl o3-[(3r)-1-(phenylmethyl)piperidin-3-yl] (4s)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
InChIKey QZVNQOLPLYWLHQ-BVAGGSTKSA-N
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