methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate

C26H24FN3O6S — CID 10506271

IUPACmethyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate
SMILESCOC(=O)[C@]12CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccccc1)[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C26H24FN3O6S/c1-36-25(31)26-16-29(37(34,35)22-10-6-5-9-21(22)30(32)33)15-20(26)23(17-7-3-2-4-8-17)24(28-26)18-11-13-19(27)14-12-18/h2-14,20,23-24,28H,15-16H2,1H3/t20-,23-,24-,26-/m0/s1
InChIKeyCWSJMHSFQLTYLQ-VIRINCGLSA-N
MW525.56 g/mol
LogP3.39
Rot. Bonds6

About methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate

methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate (PubChem CID 10506271) has the molecular formula C26H24FN3O6S and a molecular weight of 525.56 g/mol. Its IUPAC name is methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate
PubChem CID10506271
Molecular FormulaC26H24FN3O6S
Molecular Weight525.56 g/mol
Exact Mass525.14
IUPAC Namemethyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate
SMILESCOC(=O)[C@]12CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccccc1)[C@H](c1ccc(F)cc1)N2
InChIInChI=1S/C26H24FN3O6S/c1-36-25(31)26-16-29(37(34,35)22-10-6-5-9-21(22)30(32)33)15-20(26)23(17-7-3-2-4-8-17)24(28-26)18-11-13-19(27)14-12-18/h2-14,20,23-24,28H,15-16H2,1H3/t20-,23-,24-,26-/m0/s1
InChIKeyCWSJMHSFQLTYLQ-VIRINCGLSA-N
XLogP3.39
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate?
The IUPAC name of methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate (CID 10506271) is methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate.
What is the SMILES notation for methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate?
The canonical SMILES for methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate is COC(=O)[C@]12CN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C[C@H]1[C@H](c1ccccc1)[C@H](c1ccc(F)cc1)N2.
What is the InChIKey of methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate?
The InChIKey is CWSJMHSFQLTYLQ-VIRINCGLSA-N. The full InChI is InChI=1S/C26H24FN3O6S/c1-36-25(31)26-16-29(37(34,35)22-10-6-5-9-21(22)30(32)33)15-20(26)23(17-7-3-2-4-8-17)24(28-26)18-11-13-19(27)14-12-18/h2-14,20,23-24,28H,15-16H2,1H3/t20-,23-,24-,26-/m0/s1.
What are the key properties of methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate?
methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate has a molecular weight of 525.56 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,3aR,6aR)-2-(4-fluorophenyl)-5-(2-nitrophenyl)sulfonyl-3-phenyl-1,2,3,3a,4,6-hexahydropyrrolo[3,4-b]pyrrole-6a-carboxylate is sourced from PubChem (CID 10506271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).