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

C21H21N2O5+ — CID 7401926

IUPACmethyl (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
SMILESCOC(=O)[C@@]1(C)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C21H20N2O5/c1-21(20(27)28-2)16-15(17(22-21)12-8-10-14(24)11-9-12)18(25)23(19(16)26)13-6-4-3-5-7-13/h3-11,15-17,22,24H,1-2H3/p+1/t15-,16-,17-,21-/m0/s1
InChIKeyFLIBRBHCLCZCJT-IAGYGMIVSA-O
MW381.41 g/mol
LogP0.75
Rot. Bonds3

About 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

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 (PubChem CID 7401926) has the molecular formula C21H21N2O5+ and a molecular weight of 381.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID7401926
Molecular FormulaC21H21N2O5+
Molecular Weight381.41 g/mol
Exact Mass381.14
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@]1(C)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C21H20N2O5/c1-21(20(27)28-2)16-15(17(22-21)12-8-10-14(24)11-9-12)18(25)23(19(16)26)13-6-4-3-5-7-13/h3-11,15-17,22,24H,1-2H3/p+1/t15-,16-,17-,21-/m0/s1
InChIKeyFLIBRBHCLCZCJT-IAGYGMIVSA-O
XLogP0.75
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401897
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,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,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 (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)-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,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,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,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
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 11901940

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]1(C)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is FLIBRBHCLCZCJT-IAGYGMIVSA-O. The full InChI is InChI=1S/C21H20N2O5/c1-21(20(27)28-2)16-15(17(22-21)12-8-10-14(24)11-9-12)18(25)23(19(16)26)13-6-4-3-5-7-13/h3-11,15-17,22,24H,1-2H3/p+1/t15-,16-,17-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 381.41 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7401926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).