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

C18H21FN2O4 — CID 648847

IUPACmethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)C2C(c3cccc(F)c3)NC(CC)(C(=O)OC)C2C1=O
InChIInChI=1S/C18H21FN2O4/c1-4-18(17(24)25-3)13-12(15(22)21(5-2)16(13)23)14(20-18)10-7-6-8-11(19)9-10/h6-9,12-14,20H,4-5H2,1-3H3
InChIKeyOFRUCNWWBRLFDL-UHFFFAOYSA-N
MW348.37 g/mol
LogP1.41
Rot. Bonds4

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

methyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 648847) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is methyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID648847
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Namemethyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)C2C(c3cccc(F)c3)NC(CC)(C(=O)OC)C2C1=O
InChIInChI=1S/C18H21FN2O4/c1-4-18(17(24)25-3)13-12(15(22)21(5-2)16(13)23)14(20-18)10-7-6-8-11(19)9-10/h6-9,12-14,20H,4-5H2,1-3H3
InChIKeyOFRUCNWWBRLFDL-UHFFFAOYSA-N
XLogP1.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.41
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 methyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 648847) is methyl 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 methyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)C2C(c3cccc(F)c3)NC(CC)(C(=O)OC)C2C1=O.
What is the InChIKey of methyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is OFRUCNWWBRLFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-4-18(17(24)25-3)13-12(15(22)21(5-2)16(13)23)14(20-18)10-7-6-8-11(19)9-10/h6-9,12-14,20H,4-5H2,1-3H3.
What are the key properties of methyl 3,5-diethyl-1-(3-fluorophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 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 348.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 648847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).