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

C20H27N2O6+ — CID 7400426

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

ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (PubChem CID 7400426) has the molecular formula C20H27N2O6+ and a molecular weight of 391.44 g/mol. Its IUPAC name is ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
• PubChem CID: 7400426
• Molecular Formula: C20H27N2O6+
• Molecular Weight: 391.44 g/mol
• Exact Mass: 391.19
• IUPAC Name: ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
• SMILES: CCOC(=O)[C@@]1(CC)[NH2+][C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(C)C(=O)[C@H]21
• InChI: InChI=1S/C20H26N2O6/c1-6-20(19(25)28-7-2)15-14(17(23)22(3)18(15)24)16(21-20)12-9-8-11(26-4)10-13(12)27-5/h8-10,14-16,21H,6-7H2,1-5H3/p+1/t14-,15-,16-,20-/m0/s1
• InChIKey: JKYZFIFYKWBAIX-ULMVMLMRSA-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,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The IUPAC name of ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate (CID 7400426) is ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-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,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate?

The canonical SMILES for ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is CCOC(=O)[C@@]1(CC)[NH2+][C@@H](c2ccc(OC)cc2OC)[C@H]2C(=O)N(C)C(=O)[C@H]21.

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

The InChIKey is JKYZFIFYKWBAIX-ULMVMLMRSA-O. The full InChI is InChI=1S/C20H26N2O6/c1-6-20(19(25)28-7-2)15-14(17(23)22(3)18(15)24)16(21-20)12-9-8-11(26-4)10-13(12)27-5/h8-10,14-16,21H,6-7H2,1-5H3/p+1/t14-,15-,16-,20-/m0/s1.

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

ethyl (1R,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-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,3S,3aR,6aS)-1-(2,4-dimethoxyphenyl)-3-ethyl-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate is sourced from PubChem (CID 7400426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).