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

C16H20N2O5 — CID 3217413

IUPACethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21
InChIInChI=1S/C16H20N2O5/c1-4-18-13(19)10-11(14(18)20)16(3,15(21)22-5-2)17-12(10)9-7-6-8-23-9/h6-8,10-12,17H,4-5H2,1-3H3
InChIKeyPVFHPTHINWHKPS-UHFFFAOYSA-N
MW320.35 g/mol
LogP0.87
Rot. Bonds4

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

ethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217413) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is ethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217413
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nameethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21
InChIInChI=1S/C16H20N2O5/c1-4-18-13(19)10-11(14(18)20)16(3,15(21)22-5-2)17-12(10)9-7-6-8-23-9/h6-8,10-12,17H,4-5H2,1-3H3
InChIKeyPVFHPTHINWHKPS-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217413) is ethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)C1(C)NC(c2ccco2)C2C(=O)N(CC)C(=O)C21.
What is the InChIKey of ethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is PVFHPTHINWHKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-4-18-13(19)10-11(14(18)20)16(3,15(21)22-5-2)17-12(10)9-7-6-8-23-9/h6-8,10-12,17H,4-5H2,1-3H3.
What are the key properties of ethyl 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 5-ethyl-1-(furan-2-yl)-3-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 5-ethyl-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 3217413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).