5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid

C13H22N2O3 — CID 112753452

IUPAC5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid
SMILESCC(C)CN(Cc1oncc1C(=O)O)CC(C)C
InChIInChI=1S/C13H22N2O3/c1-9(2)6-15(7-10(3)4)8-12-11(13(16)17)5-14-18-12/h5,9-10H,6-8H2,1-4H3,(H,16,17)
InChIKeyGTZKASXEFNVPFO-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.49
Rot. Bonds7

About 5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid

5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 112753452) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid
PubChem CID112753452
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid
SMILESCC(C)CN(Cc1oncc1C(=O)O)CC(C)C
InChIInChI=1S/C13H22N2O3/c1-9(2)6-15(7-10(3)4)8-12-11(13(16)17)5-14-18-12/h5,9-10H,6-8H2,1-4H3,(H,16,17)
InChIKeyGTZKASXEFNVPFO-UHFFFAOYSA-N
XLogP2.49
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid (CID 112753452) is 5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid is CC(C)CN(Cc1oncc1C(=O)O)CC(C)C.
What is the InChIKey of 5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is GTZKASXEFNVPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(2)6-15(7-10(3)4)8-12-11(13(16)17)5-14-18-12/h5,9-10H,6-8H2,1-4H3,(H,16,17).
What are the key properties of 5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid?
5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(2-methylpropyl)amino]methyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 112753452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).