3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid

C13H16FNO4 — CID 167789164

IUPAC3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
SMILESCOC1(CNc2cc(F)cc(C(=O)O)c2)CCOC1
InChIInChI=1S/C13H16FNO4/c1-18-13(2-3-19-8-13)7-15-11-5-9(12(16)17)4-10(14)6-11/h4-6,15H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyGLECDGVOIIWHGN-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.74
Rot. Bonds5

About 3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid

3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid (PubChem CID 167789164) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
PubChem CID167789164
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
SMILESCOC1(CNc2cc(F)cc(C(=O)O)c2)CCOC1
InChIInChI=1S/C13H16FNO4/c1-18-13(2-3-19-8-13)7-15-11-5-9(12(16)17)4-10(14)6-11/h4-6,15H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyGLECDGVOIIWHGN-UHFFFAOYSA-N
XLogP1.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-4-carboxylic acid
CID 104762268
5-amino-2-fluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid
CID 104759017
2-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-4-amine
CID 104764554
4-[(3-methoxyoxolan-3-yl)methylamino]-6-methylpyridine-3-carboxylic acid
CID 104762255
3,5-difluoro-4-[(3-methoxyoxolan-3-yl)methylamino]benzenecarbothioamide
CID 104761871
3,5,6-trifluoro-N-[(3-methoxyoxolan-3-yl)methyl]pyridin-2-amine
CID 114072689
2-amino-5-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzamide
CID 104758342
5-chloro-2-[(3-methoxyoxolan-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114919956
N-[(3-methoxyoxolan-3-yl)methyl]-2,2-dimethylpropanamide
CID 104709004
3-[(3-methoxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 104759225
N-ethyl-4-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carboxamide
CID 104705688
3-bromo-4-fluoro-N-[(3-methoxyoxolan-3-yl)methyl]benzamide
CID 104709027

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid?
The IUPAC name of 3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid (CID 167789164) is 3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid?
The canonical SMILES for 3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid is COC1(CNc2cc(F)cc(C(=O)O)c2)CCOC1.
What is the InChIKey of 3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid?
The InChIKey is GLECDGVOIIWHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-18-13(2-3-19-8-13)7-15-11-5-9(12(16)17)4-10(14)6-11/h4-6,15H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid?
3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid has a molecular weight of 269.27 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[(3-methoxyoxolan-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 167789164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).