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

C22H23N2O5+ — CID 11902168

IUPACmethyl (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
SMILESCOC(=O)[C@]1(C)[NH2+][C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C22H22N2O5/c1-12-4-8-14(9-5-12)24-19(26)16-17(20(24)27)22(2,21(28)29-3)23-18(16)13-6-10-15(25)11-7-13/h4-11,16-18,23,25H,1-3H3/p+1/t16-,17+,18-,22-/m1/s1
InChIKeyBXNIWTHCKAVZLL-WYADAEROSA-O
MW395.44 g/mol
LogP1.06
Rot. Bonds3

About 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

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 (PubChem CID 11902168) has the molecular formula C22H23N2O5+ and a molecular weight of 395.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11902168
Molecular FormulaC22H23N2O5+
Molecular Weight395.44 g/mol
Exact Mass395.16
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(C)[NH2+][C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C22H22N2O5/c1-12-4-8-14(9-5-12)24-19(26)16-17(20(24)27)22(2,21(28)29-3)23-18(16)13-6-10-15(25)11-7-13/h4-11,16-18,23,25H,1-3H3/p+1/t16-,17+,18-,22-/m1/s1
InChIKeyBXNIWTHCKAVZLL-WYADAEROSA-O
XLogP1.06
TPSA100.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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,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)-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,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,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,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 (1S,3S,3aR,6aS)-3-ethyl-1-(4-hydroxyphenyl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765965
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 (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 (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 (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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(C)[NH2+][C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21.
What is the InChIKey of 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?
The InChIKey is BXNIWTHCKAVZLL-WYADAEROSA-O. The full InChI is InChI=1S/C22H22N2O5/c1-12-4-8-14(9-5-12)24-19(26)16-17(20(24)27)22(2,21(28)29-3)23-18(16)13-6-10-15(25)11-7-13/h4-11,16-18,23,25H,1-3H3/p+1/t16-,17+,18-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.44 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11902168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).