(2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate

C20H25FN4O4 — CID 71744530

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCN(Cc2cccc(F)c2N2CCCC2)CC1
InChIInChI=1S/C20H25FN4O4/c21-16-5-3-4-15(19(16)23-8-1-2-9-23)14-22-10-12-24(13-11-22)20(28)29-25-17(26)6-7-18(25)27/h3-5H,1-2,6-14H2
InChIKeyGWFOJGAIZKOBEG-UHFFFAOYSA-N
MW404.44 g/mol
LogP1.74
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 71744530) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
PubChem CID71744530
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)N1CCN(Cc2cccc(F)c2N2CCCC2)CC1
InChIInChI=1S/C20H25FN4O4/c21-16-5-3-4-15(19(16)23-8-1-2-9-23)14-22-10-12-24(13-11-22)20(28)29-25-17(26)6-7-18(25)27/h3-5H,1-2,6-14H2
InChIKeyGWFOJGAIZKOBEG-UHFFFAOYSA-N
XLogP1.74
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-Fluorophenyl)-1-piperazinyl]-1-[4-(2-oxo-1-pyrrolidinyl)benzyl]-2,5-pyrrolidinedione
CID 2950867
(Z)-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]imino-oxido-ammonium
CID 376199
4-{[4-(2-Fluorophenyl)piperazinyl]carbonyl}-1-(2-methylphenyl)pyrrolidin-2-one
CID 17080763
1-[3-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]propyl]pyrrolidine-2,5-dione
CID 10133677
2,5-Dioxopyrrolidin-1-yl 4-{[3-fluoro-2-(morpholin-4-yl)phenyl]methyl}piperazine-1-carboxylate
CID 71744459
(2,5-Dioxopyrrolidin-1-yl) 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71744565
2,5-Dioxopyrrolidin-1-yl 4-(2-fluoro-4-morpholinobenzyl)piperazine-1-carboxylate
CID 71744888
2,5-Dioxopyrrolidin-1-yl 4-{[2-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]methyl}piperazine-1-carboxylate
CID 89809617
(2,5-Dioxopyrrolidin-1-yl) 4-[(4-fluoro-3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 89809894
(2,5-Dioxopyrrolidin-1-yl) 4-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 89809950
1-[4-[(3-Fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]pyrrolidine-2,5-dione
CID 89810343
2,5-Dioxopyrrolidin-1-yl 5-[[4-fluoro-2-(pyrrolidin-1-yl)phenyl]methyl]-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 90465984

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate (CID 71744530) is (2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate is O=C(ON1C(=O)CCC1=O)N1CCN(Cc2cccc(F)c2N2CCCC2)CC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is GWFOJGAIZKOBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4O4/c21-16-5-3-4-15(19(16)23-8-1-2-9-23)14-22-10-12-24(13-11-22)20(28)29-25-17(26)6-7-18(25)27/h3-5H,1-2,6-14H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 404.44 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[(3-fluoro-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 71744530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).