4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid

C11H9FN2O4 — CID 66083166

IUPAC4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
SMILESO=C1CN(c2ccc(C(=O)O)cc2F)CC(=O)N1
InChIInChI=1S/C11H9FN2O4/c12-7-3-6(11(17)18)1-2-8(7)14-4-9(15)13-10(16)5-14/h1-3H,4-5H2,(H,17,18)(H,13,15,16)
InChIKeyBOVMCZBDCXOKNL-UHFFFAOYSA-N
MW252.20 g/mol
LogP-0.01
Rot. Bonds2

About 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid

4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid (PubChem CID 66083166) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
PubChem CID66083166
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Name4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid
SMILESO=C1CN(c2ccc(C(=O)O)cc2F)CC(=O)N1
InChIInChI=1S/C11H9FN2O4/c12-7-3-6(11(17)18)1-2-8(7)14-4-9(15)13-10(16)5-14/h1-3H,4-5H2,(H,17,18)(H,13,15,16)
InChIKeyBOVMCZBDCXOKNL-UHFFFAOYSA-N
XLogP-0.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzenecarbothioamide
CID 66085779
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazine-2,6-dione
CID 66084158
3-fluoro-4-(4-phenylpiperazin-1-yl)benzoic acid
CID 43826185
3-fluoro-4-(3-fluoropyrrolidin-1-yl)benzoic acid
CID 123634729
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
CID 138986330
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
4-(4-cyclopropylpiperazin-1-yl)-3-fluorobenzoic acid
CID 61441707
4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-fluorobenzoic acid
CID 176582674
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
1-benzyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 164652934
1-(1-amino-2-methylpropan-2-yl)-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 117031177

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid (CID 66083166) is 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid is O=C1CN(c2ccc(C(=O)O)cc2F)CC(=O)N1.
What is the InChIKey of 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid?
The InChIKey is BOVMCZBDCXOKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c12-7-3-6(11(17)18)1-2-8(7)14-4-9(15)13-10(16)5-14/h1-3H,4-5H2,(H,17,18)(H,13,15,16).
What are the key properties of 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid?
4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid has a molecular weight of 252.20 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxopiperazin-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 66083166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).