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

C19H23FN2O4 — CID 644581

IUPACethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(CC)NC(c2cccc(F)c2)C2C(=O)N(CC)C(=O)C21
InChIInChI=1S/C19H23FN2O4/c1-4-19(18(25)26-6-3)14-13(16(23)22(5-2)17(14)24)15(21-19)11-8-7-9-12(20)10-11/h7-10,13-15,21H,4-6H2,1-3H3
InChIKeyUXXUWGNCUZDDFZ-UHFFFAOYSA-N
MW362.40 g/mol
LogP1.80
Rot. Bonds5

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

ethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 644581) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is ethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID644581
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Nameethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCOC(=O)C1(CC)NC(c2cccc(F)c2)C2C(=O)N(CC)C(=O)C21
InChIInChI=1S/C19H23FN2O4/c1-4-19(18(25)26-6-3)14-13(16(23)22(5-2)17(14)24)15(21-19)11-8-7-9-12(20)10-11/h7-10,13-15,21H,4-6H2,1-3H3
InChIKeyUXXUWGNCUZDDFZ-UHFFFAOYSA-N
XLogP1.80
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of ethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 644581) is ethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCOC(=O)C1(CC)NC(c2cccc(F)c2)C2C(=O)N(CC)C(=O)C21.
What is the InChIKey of ethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is UXXUWGNCUZDDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-4-19(18(25)26-6-3)14-13(16(23)22(5-2)17(14)24)15(21-19)11-8-7-9-12(20)10-11/h7-10,13-15,21H,4-6H2,1-3H3.
What are the key properties of ethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
ethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 644581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).