4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid

C11H17NO5S — CID 114374651

IUPAC4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)Cc1nc(C(C)S(C)(=O)=O)oc1C(=O)O
InChIInChI=1S/C11H17NO5S/c1-6(2)5-8-9(11(13)14)17-10(12-8)7(3)18(4,15)16/h6-7H,5H2,1-4H3,(H,13,14)
InChIKeySCAWXERNWRIJLI-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.68
Rot. Bonds5

About 4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid

4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114374651) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID114374651
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)Cc1nc(C(C)S(C)(=O)=O)oc1C(=O)O
InChIInChI=1S/C11H17NO5S/c1-6(2)5-8-9(11(13)14)17-10(12-8)7(3)18(4,15)16/h6-7H,5H2,1-4H3,(H,13,14)
InChIKeySCAWXERNWRIJLI-UHFFFAOYSA-N
XLogP1.68
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methoxyethyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374798
2-tert-butyl-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374559
4-cyclopropyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid
CID 114374240
2-(2,4-dimethylpentan-3-yl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114282368
4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid
CID 114374696
2-(2,5-difluorophenyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374746
2-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374677
2-(2-cyclopentylethyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374693
2-(1-cyclopropylethyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842413
4-(2-methylpropyl)-2-(5-nitrofuran-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114374662
5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid
CID 105440469
methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate
CID 114370859

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid (CID 114374651) is 4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid is CC(C)Cc1nc(C(C)S(C)(=O)=O)oc1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is SCAWXERNWRIJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-6(2)5-8-9(11(13)14)17-10(12-8)7(3)18(4,15)16/h6-7H,5H2,1-4H3,(H,13,14).
What are the key properties of 4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid?
4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 275.33 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114374651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).