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

C20H19FN2O5 — CID 3217477

IUPACethyl 5-(4-fluorophenyl)-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(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C20H19FN2O5/c1-3-27-19(26)20(2)15-14(16(22-20)13-5-4-10-28-13)17(24)23(18(15)25)12-8-6-11(21)7-9-12/h4-10,14-16,22H,3H2,1-2H3
InChIKeyWCSRACXWXZABEU-UHFFFAOYSA-N
MW386.38 g/mol
LogP2.19
Rot. Bonds4

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

ethyl 5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 3217477) has the molecular formula C20H19FN2O5 and a molecular weight of 386.38 g/mol. Its IUPAC name is ethyl 5-(4-fluorophenyl)-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-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID3217477
Molecular FormulaC20H19FN2O5
Molecular Weight386.38 g/mol
Exact Mass386.13
IUPAC Nameethyl 5-(4-fluorophenyl)-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(c3ccc(F)cc3)C(=O)C21
InChIInChI=1S/C20H19FN2O5/c1-3-27-19(26)20(2)15-14(16(22-20)13-5-4-10-28-13)17(24)23(18(15)25)12-8-6-11(21)7-9-12/h4-10,14-16,22H,3H2,1-2H3
InChIKeyWCSRACXWXZABEU-UHFFFAOYSA-N
XLogP2.19
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (1R,3S,3aS,6aS)-5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401820
methyl (1S,3R,3aR,6aS)-1-(furan-2-yl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902175
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,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
ethyl (1S,3R,3aS,6aS)-3-methyl-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25321175
ethyl 3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 3217510
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 (1S,3R,3aR,6aS)-3-methyl-1-(3-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765857
ethyl (1R,3R,3aS,6aS)-3-methyl-4,6-dioxo-5-phenyl-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401969
ethyl (1S,3R,3aS,6aS)-5-(4-methoxyphenyl)-3-methyl-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 25409532
methyl (1R,3S,3aR,6aR)-5-(4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 7401870
methyl (1R,3R,3aR,6aS)-1-(4-fluorophenyl)-3-methyl-5-(4-methylphenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11902155

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluorophenyl)-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-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 3217477) is ethyl 5-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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(c3ccc(F)cc3)C(=O)C21.
What is the InChIKey of ethyl 5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is WCSRACXWXZABEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O5/c1-3-27-19(26)20(2)15-14(16(22-20)13-5-4-10-28-13)17(24)23(18(15)25)12-8-6-11(21)7-9-12/h4-10,14-16,22H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-fluorophenyl)-1-(furan-2-yl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 5-(4-fluorophenyl)-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 386.38 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluorophenyl)-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 3217477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).