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

C14H16N2O4 — CID 136931967

IUPAC3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)on2)c(O)c1CN(C)C
InChIInChI=1S/C14H16N2O4/c1-8-4-5-9(13(17)10(8)7-16(2)3)11-6-12(14(18)19)20-15-11/h4-6,17H,7H2,1-3H3,(H,18,19)
InChIKeyZIPLDHYEFMJYQN-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.12
Rot. Bonds4

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

3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 136931967) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID136931967
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)O)on2)c(O)c1CN(C)C
InChIInChI=1S/C14H16N2O4/c1-8-4-5-9(13(17)10(8)7-16(2)3)11-6-12(14(18)19)20-15-11/h4-6,17H,7H2,1-3H3,(H,18,19)
InChIKeyZIPLDHYEFMJYQN-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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid (CID 136931967) is 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid is Cc1ccc(-c2cc(C(=O)O)on2)c(O)c1CN(C)C.
What is the InChIKey of 3-[3-[(dimethylamino)methyl]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is ZIPLDHYEFMJYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-8-4-5-9(13(17)10(8)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]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid?
3-[3-[(dimethylamino)methyl]-2-hydroxy-4-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]-2-hydroxy-4-methylphenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136931967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).