ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate

C17H20FN3O4 — CID 2858122

IUPACethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C17H20FN3O4/c1-2-25-17(24)20-9-7-19(8-10-20)14-11-15(22)21(16(14)23)13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3
InChIKeyWDQAWKGBYZRXKH-UHFFFAOYSA-N
MW349.36 g/mol
LogP1.23
Rot. Bonds3

About ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate

ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 2858122) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID2858122
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Nameethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C17H20FN3O4/c1-2-25-17(24)20-9-7-19(8-10-20)14-11-15(22)21(16(14)23)13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3
InChIKeyWDQAWKGBYZRXKH-UHFFFAOYSA-N
XLogP1.23
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 51.23
H-Bond Donors ≤ 50
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 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate (CID 2858122) is ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CC(=O)N(c3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is WDQAWKGBYZRXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-2-25-17(24)20-9-7-19(8-10-20)14-11-15(22)21(16(14)23)13-5-3-12(18)4-6-13/h3-6,14H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate?
ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 349.36 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2858122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).