4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid

C14H15FN2O4 — CID 106699342

IUPAC4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
SMILESCC1(C)C(=O)NC(=O)CN1Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H15FN2O4/c1-14(2)13(21)16-11(18)7-17(14)6-8-3-4-9(12(19)20)10(15)5-8/h3-5H,6-7H2,1-2H3,(H,19,20)(H,16,18,21)
InChIKeyKWDZRJNXKLLFAH-UHFFFAOYSA-N
MW294.28 g/mol
LogP0.76
Rot. Bonds3

About 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid

4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid (PubChem CID 106699342) has the molecular formula C14H15FN2O4 and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
PubChem CID106699342
Molecular FormulaC14H15FN2O4
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
SMILESCC1(C)C(=O)NC(=O)CN1Cc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H15FN2O4/c1-14(2)13(21)16-11(18)7-17(14)6-8-3-4-9(12(19)20)10(15)5-8/h3-5H,6-7H2,1-2H3,(H,19,20)(H,16,18,21)
InChIKeyKWDZRJNXKLLFAH-UHFFFAOYSA-N
XLogP0.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 50.76
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-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzohydrazide
CID 66074446
2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 106699430
4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075711
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66074560
2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115462958
2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
CID 106698907
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
CID 66076326
4-[(3-amino-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075303
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
4-[2-(2,6-difluorophenyl)-2-oxoethyl]-3,3-dimethylpiperazine-2,6-dione
CID 66074786
3,3-dimethyl-4-[[2-(methylamino)-4-pyridinyl]methyl]piperazine-2,6-dione
CID 66074649
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid (CID 106699342) is 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid is CC1(C)C(=O)NC(=O)CN1Cc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid?
The InChIKey is KWDZRJNXKLLFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O4/c1-14(2)13(21)16-11(18)7-17(14)6-8-3-4-9(12(19)20)10(15)5-8/h3-5H,6-7H2,1-2H3,(H,19,20)(H,16,18,21).
What are the key properties of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid?
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid has a molecular weight of 294.28 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).