3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid

C14H13BrN2O3 — CID 166253803

IUPAC3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCc2cnc(C3CC3)o2)c1
InChIInChI=1S/C14H13BrN2O3/c15-10-3-9(14(18)19)4-11(5-10)16-6-12-7-17-13(20-12)8-1-2-8/h3-5,7-8,16H,1-2,6H2,(H,18,19)
InChIKeyVJDDMYITVYALCB-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.62
Rot. Bonds5

About 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid

3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid (PubChem CID 166253803) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid
PubChem CID166253803
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid
SMILESO=C(O)c1cc(Br)cc(NCc2cnc(C3CC3)o2)c1
InChIInChI=1S/C14H13BrN2O3/c15-10-3-9(14(18)19)4-11(5-10)16-6-12-7-17-13(20-12)8-1-2-8/h3-5,7-8,16H,1-2,6H2,(H,18,19)
InChIKeyVJDDMYITVYALCB-UHFFFAOYSA-N
XLogP3.62
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]methyl]benzoic acid
CID 122035175
3-bromo-5-(oxolan-2-ylmethylamino)benzoic acid
CID 102822430
3-[(2-cyclopropylpyrimidin-5-yl)methylamino]-5-methylbenzoic acid
CID 166258611
3-bromo-5-[(1-ethylpiperidin-4-yl)methylamino]benzoic acid
CID 102822587
3-bromo-5-hydrazinylbenzoic acid;hydrochloride
CID 90375905
3-bromo-5-(thian-2-ylmethylamino)benzoic acid
CID 102823212
3-bromo-5-(cyclohexylamino)benzoic acid
CID 82933000
2-cyclopropyl-5-ethyl-1,3-oxazole
CID 146588546
3-bromo-5-(2-cyclohexyloxyethylamino)benzoic acid
CID 102823009
5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylsulfamoyl]-2,3-dimethylbenzoic acid
CID 146133654
3-bromo-5-[(2-cyclopropyl-2-methoxyethyl)amino]benzoic acid
CID 167775579
3-bromo-5-(thiophen-3-ylmethylamino)benzoic acid
CID 102822963

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid (CID 166253803) is 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid is O=C(O)c1cc(Br)cc(NCc2cnc(C3CC3)o2)c1.
What is the InChIKey of 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid?
The InChIKey is VJDDMYITVYALCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c15-10-3-9(14(18)19)4-11(5-10)16-6-12-7-17-13(20-12)8-1-2-8/h3-5,7-8,16H,1-2,6H2,(H,18,19).
What are the key properties of 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid?
3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid has a molecular weight of 337.17 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]benzoic acid is sourced from PubChem (CID 166253803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).