3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid

C11H13FN2O3 — CID 171259706

IUPAC3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid
SMILESO=C(O)c1cc(F)c(O)c([C@@H]2CNCCN2)c1
InChIInChI=1S/C11H13FN2O3/c12-8-4-6(11(16)17)3-7(10(8)15)9-5-13-1-2-14-9/h3-4,9,13-15H,1-2,5H2,(H,16,17)/t9-/m0/s1
InChIKeyXTFPSLXCBXDHNB-VIFPVBQESA-N
MW240.23 g/mol
LogP0.46
Rot. Bonds2

About 3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid

3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid (PubChem CID 171259706) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid
PubChem CID171259706
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid
SMILESO=C(O)c1cc(F)c(O)c([C@@H]2CNCCN2)c1
InChIInChI=1S/C11H13FN2O3/c12-8-4-6(11(16)17)3-7(10(8)15)9-5-13-1-2-14-9/h3-4,9,13-15H,1-2,5H2,(H,16,17)/t9-/m0/s1
InChIKeyXTFPSLXCBXDHNB-VIFPVBQESA-N
XLogP0.46
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2,3-difluoro-6-[(2S)-piperazin-2-yl]phenol
CID 131292726
2-chloro-3-fluoro-6-[(2R)-piperazin-2-yl]phenol
CID 171259662
4-fluoro-2-methoxy-6-[(2R)-piperazin-2-yl]phenol
CID 171259704
3-bromo-4-hydroxy-5-[(2S)-pyrrolidin-2-yl]benzoic acid
CID 131317777
4,5-dimethoxy-2-[(2R)-piperazin-2-yl]benzoic acid
CID 165348809
2-hydroxy-5-methyl-3-[(2S)-piperazin-2-yl]benzaldehyde
CID 87404762
2-fluoro-4-[(2R)-piperazin-2-yl]phenol
CID 130910870
3-fluoro-4-[(2S)-pyrrolidin-2-yl]benzoic acid;hydrochloride
CID 66519532
4-[(2S)-piperazin-2-yl]benzene-1,3-diol;hydrochloride
CID 171193580
2-fluoro-4-[(2S)-piperazin-2-yl]phenol;hydrochloride
CID 171193540
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
(2S)-2-(2-fluoro-5-nitrophenyl)piperazine
CID 171193757

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid?
The IUPAC name of 3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid (CID 171259706) is 3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid?
The canonical SMILES for 3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid is O=C(O)c1cc(F)c(O)c([C@@H]2CNCCN2)c1.
What is the InChIKey of 3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid?
The InChIKey is XTFPSLXCBXDHNB-VIFPVBQESA-N. The full InChI is InChI=1S/C11H13FN2O3/c12-8-4-6(11(16)17)3-7(10(8)15)9-5-13-1-2-14-9/h3-4,9,13-15H,1-2,5H2,(H,16,17)/t9-/m0/s1.
What are the key properties of 3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid?
3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid has a molecular weight of 240.23 g/mol, XLogP of 0.46, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-5-[(2R)-piperazin-2-yl]benzoic acid is sourced from PubChem (CID 171259706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).