ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

C20H27N2O6+ — CID 11891319

About ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate

ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 11891319) has the molecular formula C20H27N2O6+ and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
• PubChem CID: 11891319
• Molecular Formula: C20H27N2O6+
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.19
• IUPAC Name: ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
• SMILES: CCOC(=O)[C@]1(C)[NH2+][C@@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21
• InChI: InChI=1S/C20H26N2O6/c1-6-22-17(23)14-15(18(22)24)20(3,19(25)28-7-2)21-16(14)11-8-9-12(26-4)13(10-11)27-5/h8-10,14-16,21H,6-7H2,1-5H3/p+1/t14-,15+,16+,20-/m1/s1
• InChIKey: XQZKNJIEACGSIK-NARAOEGZSA-O
• XLogP: 0.26
• TPSA: 98.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.44
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The IUPAC name of ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 11891319) is ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

What is the SMILES notation for ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The canonical SMILES for ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CCOC(=O)[C@]1(C)[NH2+][C@@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21.

What is the InChIKey of ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The InChIKey is XQZKNJIEACGSIK-NARAOEGZSA-O. The full InChI is InChI=1S/C20H26N2O6/c1-6-22-17(23)14-15(18(22)24)20(3,19(25)28-7-2)21-16(14)11-8-9-12(26-4)13(10-11)27-5/h8-10,14-16,21H,6-7H2,1-5H3/p+1/t14-,15+,16+,20-/m1/s1.

What are the key properties of ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 11891319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).