2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid

C12H11FN2O4 — CID 82346522

IUPAC2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CN(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C12H11FN2O4/c13-8-1-3-9(4-2-8)14-5-10(16)15(7-12(18)19)11(17)6-14/h1-4H,5-7H2,(H,18,19)
InChIKeyWHNJCCKSJJBQIT-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.09
Rot. Bonds3

About 2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid

2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid (PubChem CID 82346522) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid
PubChem CID82346522
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid
SMILESO=C(O)CN1C(=O)CN(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C12H11FN2O4/c13-8-1-3-9(4-2-8)14-5-10(16)15(7-12(18)19)11(17)6-14/h1-4H,5-7H2,(H,18,19)
InChIKeyWHNJCCKSJJBQIT-UHFFFAOYSA-N
XLogP0.09
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-fluorophenyl)-2,6-dioxopiperazin-1-yl]butanoic acid
CID 82346606
2-[4-(2,3-dimethylphenyl)-2,6-dioxopiperazin-1-yl]acetic acid
CID 82346513
2-[4-(4-fluorophenyl)-5-oxotetrazol-1-yl]acetic acid
CID 156506917
2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid
CID 156506859
2-[4-(4-cyanophenyl)-2-oxopiperazin-1-yl]acetic acid
CID 18321661
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethylpropanoic acid
CID 22687094
1-(4-fluorophenyl)pyrrolidin-3-one
CID 23052703
2-[(3E)-3-[(3,5-difluorophenyl)methylidene]-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 110458306
3-[4-(4-fluorophenyl)piperazin-1-yl]pentanoic acid
CID 63069456
1-[3-(4-fluorophenyl)-2-oxopropyl]-4-methylpiperidine-2,6-dione
CID 79507232
3-[4-(4-hydroxyphenyl)-2,6-dioxopiperazin-1-yl]propanenitrile
CID 82346786
1-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4083768

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid (CID 82346522) is 2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid is O=C(O)CN1C(=O)CN(c2ccc(F)cc2)CC1=O.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid?
The InChIKey is WHNJCCKSJJBQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c13-8-1-3-9(4-2-8)14-5-10(16)15(7-12(18)19)11(17)6-14/h1-4H,5-7H2,(H,18,19).
What are the key properties of 2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid?
2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid has a molecular weight of 266.23 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2,6-dioxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 82346522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).