diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate

C21H26N2O6 — CID 134953949

IUPACdiethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1N[C@](Cc2ccccc2)(C(=O)OCC)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21
InChIInChI=1S/C21H26N2O6/c1-4-23-17(24)14-15(18(23)25)21(20(27)29-6-3,12-13-10-8-7-9-11-13)22-16(14)19(26)28-5-2/h7-11,14-16,22H,4-6,12H2,1-3H3/t14-,15-,16+,21-/m0/s1
InChIKeyFRXWZYBVGCUKEL-CMBDLQSPSA-N
MW402.45 g/mol
LogP0.69
Rot. Bonds7

About diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate

diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate (PubChem CID 134953949) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
PubChem CID134953949
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Namediethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1N[C@](Cc2ccccc2)(C(=O)OCC)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21
InChIInChI=1S/C21H26N2O6/c1-4-23-17(24)14-15(18(23)25)21(20(27)29-6-3,12-13-10-8-7-9-11-13)22-16(14)19(26)28-5-2/h7-11,14-16,22H,4-6,12H2,1-3H3/t14-,15-,16+,21-/m0/s1
InChIKeyFRXWZYBVGCUKEL-CMBDLQSPSA-N
XLogP0.69
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate with MolForge

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Related Compounds

3-(4-Dimethylamino-phenyl)-4,6-dioxo-5-phenyl-1-propyl-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 653350
CID 6992028
CID 6992028
1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 644581
1,5-Diethyl-3-(3-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 648847
1-Benzyl-5-ethyl-3-(2-fluoro-phenyl)-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid ethyl ester
CID 649253
1-Ethyl-3-(3-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 653820
1-Benzyl-3-(4-fluoro-phenyl)-5-methyl-4,6-dioxo-octahydro-pyrrolo[3,4-c]pyrrole-1-carboxylic acid methyl ester
CID 3217311
methyl (1S,3R,3aS,6aR)-5-ethyl-3-methyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892276
methyl (1S,3R,3aS,6aR)-5-ethyl-1-[4-(4-fluorophenyl)phenyl]-3-(2-methylpropyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892309
methyl (1S,3R,3aS,6aR)-3-benzyl-1-[4-(4-fluorophenyl)phenyl]-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892444
methyl (1S,3R,3aS,6aR)-3-benzyl-5-ethyl-4,6-dioxo-1-(4-phenylphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 24892450
methyl (1S,3R,3aS,6aR)-5-benzyl-1-[[(2-methoxyacetyl)-methylamino]methyl]-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate;2,2,2-trifluoroacetic acid
CID 44246855

Frequently Asked Questions

What is the IUPAC name of diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The IUPAC name of diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate (CID 134953949) is diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The canonical SMILES for diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate is CCOC(=O)[C@@H]1N[C@](Cc2ccccc2)(C(=O)OCC)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21.
What is the InChIKey of diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
The InChIKey is FRXWZYBVGCUKEL-CMBDLQSPSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-4-23-17(24)14-15(18(23)25)21(20(27)29-6-3,12-13-10-8-7-9-11-13)22-16(14)19(26)28-5-2/h7-11,14-16,22H,4-6,12H2,1-3H3/t14-,15-,16+,21-/m0/s1.
What are the key properties of diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate?
diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate has a molecular weight of 402.45 g/mol, XLogP of 0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,3S,3aR,6aS)-3-benzyl-5-ethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dicarboxylate is sourced from PubChem (CID 134953949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).