3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid

C13H13FN2O4 — CID 136930965

IUPAC3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid
SMILESCN(C)Cc1cc(F)cc(-c2cc(C(=O)O)on2)c1O
InChIInChI=1S/C13H13FN2O4/c1-16(2)6-7-3-8(14)4-9(12(7)17)10-5-11(13(18)19)20-15-10/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyIOQCSKPNPSTFLU-UHFFFAOYSA-N
MW280.25 g/mol
LogP1.95
Rot. Bonds4

About 3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid

3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 136930965) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID136930965
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid
SMILESCN(C)Cc1cc(F)cc(-c2cc(C(=O)O)on2)c1O
InChIInChI=1S/C13H13FN2O4/c1-16(2)6-7-3-8(14)4-9(12(7)17)10-5-11(13(18)19)20-15-10/h3-5,17H,6H2,1-2H3,(H,18,19)
InChIKeyIOQCSKPNPSTFLU-UHFFFAOYSA-N
XLogP1.95
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid
CID 136931965
3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid
CID 136931967
3-(3,5-difluoro-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349988
3-[(dimethylamino)methyl]-5-fluoro-2-hydroxybenzaldehyde
CID 83484910
3-[2-hydroxy-3-(hydroxymethyl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 137017039
3-(4-fluoro-2,6-dimethoxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 117421092
3-(5-fluoro-2-methoxy-3-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117455193
3-(2-fluoro-3-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117345979
3-(5-chloro-2,3-difluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136931933
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991106
3-(2,3,5-trifluoro-6-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136963362
3-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid (CID 136930965) is 3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid is CN(C)Cc1cc(F)cc(-c2cc(C(=O)O)on2)c1O.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is IOQCSKPNPSTFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O4/c1-16(2)6-7-3-8(14)4-9(12(7)17)10-5-11(13(18)19)20-15-10/h3-5,17H,6H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid?
3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136930965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).