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

C16H20N2O5 — CID 7400332

IUPACethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@]1(CC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C16H20N2O5/c1-4-16(15(21)22-5-2)11-10(13(19)18(3)14(11)20)12(17-16)9-7-6-8-23-9/h6-8,10-12,17H,4-5H2,1-3H3/t10-,11+,12-,16-/m0/s1
InChIKeyFNQXFFKVMKUUJD-BUWBCJGYSA-N
MW320.35 g/mol
LogP0.87
Rot. Bonds4

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

ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 7400332) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID7400332
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)[C@@]1(CC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21
InChIInChI=1S/C16H20N2O5/c1-4-16(15(21)22-5-2)11-10(13(19)18(3)14(11)20)12(17-16)9-7-6-8-23-9/h6-8,10-12,17H,4-5H2,1-3H3/t10-,11+,12-,16-/m0/s1
InChIKeyFNQXFFKVMKUUJD-BUWBCJGYSA-N
XLogP0.87
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-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,3S,3aS,6aS)-3-ethyl-5-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400346
ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(2-fluorophenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7400361
methyl (1S,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765412
ethyl (1R,3R,3aS,6aS)-5-ethyl-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401684
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720863
ethyl (1R,3S,3aR,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400339
ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321703
ethyl (1S,3R,3aS,6aS)-5-(2-fluorophenyl)-1-(furan-2-yl)-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321678
ethyl (1S,3S,3aR,6aR)-3-(hydroxymethyl)-1-(4-hydroxyphenyl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765891
ethyl 1-(4-fluorophenyl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217357
ethyl (1R,3S,3aS,6aS)-1-(furan-2-yl)-5-methyl-4,6-dioxo-3-propyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7400519
ethyl 5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217477

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 7400332) is ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)[C@@]1(CC)N[C@@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21.
What is the InChIKey of ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is FNQXFFKVMKUUJD-BUWBCJGYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-4-16(15(21)22-5-2)11-10(13(19)18(3)14(11)20)12(17-16)9-7-6-8-23-9/h6-8,10-12,17H,4-5H2,1-3H3/t10-,11+,12-,16-/m0/s1.
What are the key properties of ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 320.35 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3S,3aS,6aS)-3-ethyl-1-(furan-2-yl)-5-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 7400332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).