2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid

C13H13FN2O4 — CID 106698907

IUPAC2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
SMILESCN1CC(=O)N(Cc2ccc(C(=O)O)c(F)c2)CC1=O
InChIInChI=1S/C13H13FN2O4/c1-15-6-12(18)16(7-11(15)17)5-8-2-3-9(13(19)20)10(14)4-8/h2-4H,5-7H2,1H3,(H,19,20)
InChIKeyDMNAOMGMJPXRRG-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.32
Rot. Bonds3

About 2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid

2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid (PubChem CID 106698907) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
PubChem CID106698907
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid
SMILESCN1CC(=O)N(Cc2ccc(C(=O)O)c(F)c2)CC1=O
InChIInChI=1S/C13H13FN2O4/c1-15-6-12(18)16(7-11(15)17)5-8-2-3-9(13(19)20)10(14)4-8/h2-4H,5-7H2,1H3,(H,19,20)
InChIKeyDMNAOMGMJPXRRG-UHFFFAOYSA-N
XLogP0.32
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoic acid
CID 106698788
1-[[4-(aminomethyl)-2-fluorophenyl]methyl]-4-methylpiperazine-2,5-dione
CID 79936119
4-[(5-ethyl-2-oxoazepan-1-yl)methyl]-2-fluorobenzoic acid
CID 106698866
1-[(4-aminophenyl)methyl]-4-methylpiperazine-2,5-dione
CID 79936216
2-methyl-5-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-3-carboxylic acid
CID 79936785
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699342
2-fluoro-4-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzoic acid
CID 106699430
5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 79936676
methyl 2-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzoate
CID 106698789
methyl 2-fluoro-4-[(2-oxoazepan-1-yl)methyl]benzoate
CID 106698768
4-[(2,4-dioxo-1,3-thiazinan-3-yl)methyl]-2-fluorobenzoic acid
CID 106698938

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid (CID 106698907) is 2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid is CN1CC(=O)N(Cc2ccc(C(=O)O)c(F)c2)CC1=O.
What is the InChIKey of 2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid?
The InChIKey is DMNAOMGMJPXRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-15-6-12(18)16(7-11(15)17)5-8-2-3-9(13(19)20)10(14)4-8/h2-4H,5-7H2,1H3,(H,19,20).
What are the key properties of 2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid?
2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid has a molecular weight of 280.25 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 106698907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).