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

C17H19FN2O4 — CID 651879

IUPACmethyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)C2C(c3cccc(F)c3)NC(C)(C(=O)OC)C2C1=O
InChIInChI=1S/C17H19FN2O4/c1-4-20-14(21)11-12(15(20)22)17(2,16(23)24-3)19-13(11)9-6-5-7-10(18)8-9/h5-8,11-13,19H,4H2,1-3H3
InChIKeyYETVZQMIBWNCBG-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.02
Rot. Bonds3

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

methyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (PubChem CID 651879) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is methyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
PubChem CID651879
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Namemethyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
SMILESCCN1C(=O)C2C(c3cccc(F)c3)NC(C)(C(=O)OC)C2C1=O
InChIInChI=1S/C17H19FN2O4/c1-4-20-14(21)11-12(15(20)22)17(2,16(23)24-3)19-13(11)9-6-5-7-10(18)8-9/h5-8,11-13,19H,4H2,1-3H3
InChIKeyYETVZQMIBWNCBG-UHFFFAOYSA-N
XLogP1.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.02
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 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The IUPAC name of methyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate (CID 651879) is methyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is CCN1C(=O)C2C(c3cccc(F)c3)NC(C)(C(=O)OC)C2C1=O.
What is the InChIKey of methyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
The InChIKey is YETVZQMIBWNCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-4-20-14(21)11-12(15(20)22)17(2,16(23)24-3)19-13(11)9-6-5-7-10(18)8-9/h5-8,11-13,19H,4H2,1-3H3.
What are the key properties of methyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate?
methyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-1-(3-fluorophenyl)-3-methyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate is sourced from PubChem (CID 651879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).