5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid

C13H22N2O3 — CID 61397880

IUPAC5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCCCCN(CCCC)Cc1cc(C(=O)O)no1
InChIInChI=1S/C13H22N2O3/c1-3-5-7-15(8-6-4-2)10-11-9-12(13(16)17)14-18-11/h9H,3-8,10H2,1-2H3,(H,16,17)
InChIKeyOYCOCDZSFDFZTC-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.78
Rot. Bonds9

About 5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid

5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397880) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397880
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid
SMILESCCCCN(CCCC)Cc1cc(C(=O)O)no1
InChIInChI=1S/C13H22N2O3/c1-3-5-7-15(8-6-4-2)10-11-9-12(13(16)17)14-18-11/h9H,3-8,10H2,1-2H3,(H,16,17)
InChIKeyOYCOCDZSFDFZTC-UHFFFAOYSA-N
XLogP2.78
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid (CID 61397880) is 5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid is CCCCN(CCCC)Cc1cc(C(=O)O)no1.
What is the InChIKey of 5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is OYCOCDZSFDFZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-5-7-15(8-6-4-2)10-11-9-12(13(16)17)14-18-11/h9H,3-8,10H2,1-2H3,(H,16,17).
What are the key properties of 5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(dibutylamino)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).