3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid

C14H16N2O4 — CID 136931965

IUPAC3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)on2)cc(CN(C)C)c1O
InChIInChI=1S/C14H16N2O4/c1-8-4-9(5-10(13(8)17)7-16(2)3)11-6-12(14(18)19)20-15-11/h4-6,17H,7H2,1-3H3,(H,18,19)
InChIKeyDCZCFVSZYRSIGE-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.12
Rot. Bonds4

About 3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid

3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 136931965) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID136931965
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1cc(-c2cc(C(=O)O)on2)cc(CN(C)C)c1O
InChIInChI=1S/C14H16N2O4/c1-8-4-9(5-10(13(8)17)7-16(2)3)11-6-12(14(18)19)20-15-11/h4-6,17H,7H2,1-3H3,(H,18,19)
InChIKeyDCZCFVSZYRSIGE-UHFFFAOYSA-N
XLogP2.12
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.12
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-bromo-4-hydroxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966298
3-[3-[(dimethylamino)methyl]-5-fluoro-2-hydroxyphenyl]-1,2-oxazole-5-carboxylic acid
CID 136930965
3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid
CID 136931967
3-(3,4-difluoro-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349979
3-(3-hydroxy-4-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375231
3-(3,4-diethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117364843
3-(3-methyl-4-methylsulfanylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117375835
3-(4-fluoro-3-methoxy-5-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117380389
3-(3-methyl-1H-indol-5-yl)-1,2-oxazole-5-carboxylic acid
CID 82373607
3-(3-bromo-6-fluoro-2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136966422
3-(3-methoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117337507
3-(3-hydroxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-5-carboxylic acid
CID 136968290

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid (CID 136931965) is 3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid is Cc1cc(-c2cc(C(=O)O)on2)cc(CN(C)C)c1O.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is DCZCFVSZYRSIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8-4-9(5-10(13(8)17)7-16(2)3)11-6-12(14(18)19)20-15-11/h4-6,17H,7H2,1-3H3,(H,18,19).
What are the key properties of 3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid?
3-[3-[(dimethylamino)methyl]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 2.12, 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]-4-hydroxy-5-methylphenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136931965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).