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

C20H26N2O6 — CID 11891324

IUPACethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21
InChIInChI=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/t14-,15+,16-,20-/m1/s1
InChIKeyXQZKNJIEACGSIK-UIVXKWKOSA-N
MW390.44 g/mol
LogP1.29
Rot. Bonds6

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

ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 11891324) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID11891324
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Nameethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21
InChIInChI=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/t14-,15+,16-,20-/m1/s1
InChIKeyXQZKNJIEACGSIK-UIVXKWKOSA-N
XLogP1.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl (1R,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-(3,4,5-trimethoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7215755
methyl (1R,3R,3aR,6aS)-5-ethyl-1-(4-hydroxy-3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11891087
ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-(3-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765387
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
ethyl (1S,3R,3aR,6aS)-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 11891321
ethyl (1S,3R,3aS,6aS)-5-ethyl-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401149
ethyl (1R,3R,3aR,6aS)-3,5-diethyl-1-(4-methoxyphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401440
methyl (1R,3R,3aR,6aS)-5-ethyl-1-(2-methoxyphenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11901911
ethyl (1R,3S,3aR,6aS)-3,5-dimethyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400144
ethyl (1S,3R,3aR,6aS)-3,5-diethyl-1-(4-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765812
ethyl (1R,3S,3aR,6aS)-1-[4-(dimethylamino)phenyl]-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7389515
ethyl (1R,3R,3aR,6aS)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7402047

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 11891324) is ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@]1(C)N[C@H](c2ccc(OC)c(OC)c2)[C@@H]2C(=O)N(CC)C(=O)[C@H]21.
What is the InChIKey of ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is XQZKNJIEACGSIK-UIVXKWKOSA-N. 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/t14-,15+,16-,20-/m1/s1.
What are the key properties of ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,3aR,6aR)-1-(3,4-dimethoxyphenyl)-5-ethyl-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 11891324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).