(3S,3As,6Ar)-3-Isopropyl-1-(Methylsulfonyl)-4-[(2E)-4-(1-Piperidinyl)-2-Butenoyl]Hexahydropyrrolo[3,2-B]Pyrrol-2(1H)-One

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Properties Simple | Detailed

Formula C19H31N3O4S
IUPAC Name (3ar,6s,6as)-6-isopropyl-4-methylsulfonyl-1-[(e)-4-(1-piperidyl)but-2-enoyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one
Molecular Mass 397.532 g·mol−1
Heat of Formation -671.9 ± 16.7 kJ·mol−1
Dipole Moment 5.22 ± 1.08 D
Volume 479.41 Å 3
Surface Area 406.79 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy 2.98 ± eV
Point Group Symmetry C1
Synonyms
  • (3ar,6s,6as)-4-methylsulfonyl-1-[(e)-4-piperidin-1-ylbut-2-enoyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2h-pyrrolo[2,3-d]pyrrol-5-one
  • (3ar,6s,6as)-6-isopropyl-4-mesyl-1-[(e)-4-piperidinobut-2-enoyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[2,3-d]pyrrol-5-one
  • (3ar,6s,6as)-6-isopropyl-4-methylsulfonyl-1-[(e)-1-oxo-4-(1-piperidyl)but-2-enyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[2,3-d]pyrrol-5-one
  • (3ar,6s,6as)-6-isopropyl-4-methylsulfonyl-1-[(e)-4-(1-piperidyl)but-2-enoyl]-3,3a,6,6a-tetrahydro-2h-pyrrolo[2,3-d]pyrrol-5-one
InChIKey NDNKNUMSTIMSHQ-URZKGLGPSA-N
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