2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid

C12H12FN3O4 — CID 61181813

IUPAC2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESO=C1CN(C(=O)Nc2ccc(F)c(C(=O)O)c2)CCN1
InChIInChI=1S/C12H12FN3O4/c13-9-2-1-7(5-8(9)11(18)19)15-12(20)16-4-3-14-10(17)6-16/h1-2,5H,3-4,6H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyWZIQTTPDWICJFC-UHFFFAOYSA-N
MW281.24 g/mol
LogP0.49
Rot. Bonds2

About 2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid

2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid (PubChem CID 61181813) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is 2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
PubChem CID61181813
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
SMILESO=C1CN(C(=O)Nc2ccc(F)c(C(=O)O)c2)CCN1
InChIInChI=1S/C12H12FN3O4/c13-9-2-1-7(5-8(9)11(18)19)15-12(20)16-4-3-14-10(17)6-16/h1-2,5H,3-4,6H2,(H,14,17)(H,15,20)(H,18,19)
InChIKeyWZIQTTPDWICJFC-UHFFFAOYSA-N
XLogP0.49
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid
CID 115296650
2-fluoro-4-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 107796336
2-chloro-5-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363999
2-fluoro-5-[(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]benzoic acid
CID 106315819
2-methyl-4-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 63003774
4-fluoro-2-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363899
N-(3-methylphenyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 62896707
4-(4-bromo-2-fluorobenzoyl)piperazin-2-one
CID 24701148
2-fluoro-6-[(3-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 65363746
N-(4-methyl-2-pyridinyl)-3-oxopiperazine-1-carboxamide
CID 75454935
3-oxo-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 60765025
N-[(2S,3R)-2-(3,4-difluorophenyl)-1-methylpyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide
CID 97250474

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The IUPAC name of 2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid (CID 61181813) is 2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid is O=C1CN(C(=O)Nc2ccc(F)c(C(=O)O)c2)CCN1.
What is the InChIKey of 2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid?
The InChIKey is WZIQTTPDWICJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4/c13-9-2-1-7(5-8(9)11(18)19)15-12(20)16-4-3-14-10(17)6-16/h1-2,5H,3-4,6H2,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid?
2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid has a molecular weight of 281.24 g/mol, XLogP of 0.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-oxopiperazine-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 61181813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).