methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C21H20FN2O4+ — CID 7401897

IUPACmethyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCOC(=O)[C@@]1(C)[NH2+][C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C21H19FN2O4/c1-21(20(27)28-2)16-15(17(23-21)12-8-10-13(22)11-9-12)18(25)24(19(16)26)14-6-4-3-5-7-14/h3-11,15-17,23H,1-2H3/p+1/t15-,16+,17-,21-/m0/s1
InChIKeyMMTCGVFQEZEANG-DLRJPAPCSA-O
MW383.40 g/mol
LogP1.18
Rot. Bonds3

About methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 7401897) has the molecular formula C21H20FN2O4+ and a molecular weight of 383.40 g/mol. Its IUPAC name is methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
PubChem CID7401897
Molecular FormulaC21H20FN2O4+
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Namemethyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
SMILESCOC(=O)[C@@]1(C)[NH2+][C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21
InChIInChI=1S/C21H19FN2O4/c1-21(20(27)28-2)16-15(17(23-21)12-8-10-13(22)11-9-12)18(25)24(19(16)26)14-6-4-3-5-7-14/h3-11,15-17,23H,1-2H3/p+1/t15-,16+,17-,21-/m0/s1
InChIKeyMMTCGVFQEZEANG-DLRJPAPCSA-O
XLogP1.18
TPSA80.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate with MolForge

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Related Compounds

methyl (1R,3S,3aR,6aS)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401926
methyl (1R,3S,3aS,6aS)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402097
methyl (1R,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401853
methyl (1S,3S,3aR,6aS)-5-(4-fluorophenyl)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401850
methyl (1R,3S,3aR,6aR)-5-(4-fluorophenyl)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401847
methyl (1R,3S,3aR,6aS)-1-(4-fluorophenyl)-3,5-dimethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7399991
methyl (1R,3S,3aR,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401989
methyl (1S,3R,3aR,6aR)-1-(4-hydroxyphenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11902168
methyl (1R,3S,3aS,6aS)-1-(3-fluorophenyl)-3-(hydroxymethyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402205
methyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400127
methyl (1R,3S,3aS,6aS)-5-(2-fluorophenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402381
methyl (1R,3R,3aR,6aS)-5-ethyl-3-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901878

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The IUPAC name of methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 7401897) is methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The canonical SMILES for methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is COC(=O)[C@@]1(C)[NH2+][C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
The InChIKey is MMTCGVFQEZEANG-DLRJPAPCSA-O. The full InChI is InChI=1S/C21H19FN2O4/c1-21(20(27)28-2)16-15(17(23-21)12-8-10-13(22)11-9-12)18(25)24(19(16)26)14-6-4-3-5-7-14/h3-11,15-17,23H,1-2H3/p+1/t15-,16+,17-,21-/m0/s1.
What are the key properties of methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?
methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 7401897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).