methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate

C12H19NO5S — CID 114370859

IUPACmethyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(C(C)S(C)(=O)=O)nc1C(C)(C)C
InChIInChI=1S/C12H19NO5S/c1-7(19(6,15)16)10-13-9(12(2,3)4)8(18-10)11(14)17-5/h7H,1-6H3
InChIKeyIUENZPWSHMLWTO-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.86
Rot. Bonds3

About methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate

methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate (PubChem CID 114370859) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate
PubChem CID114370859
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Namemethyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1oc(C(C)S(C)(=O)=O)nc1C(C)(C)C
InChIInChI=1S/C12H19NO5S/c1-7(19(6,15)16)10-13-9(12(2,3)4)8(18-10)11(14)17-5/h7H,1-6H3
InChIKeyIUENZPWSHMLWTO-UHFFFAOYSA-N
XLogP1.86
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-tert-butyl-2-(3-methoxy-2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114370971
methyl 2-butyl-4-tert-butyl-1,3-oxazole-5-carboxylate
CID 114370828
4-tert-butyl-2-(3-methylbutan-2-yl)-1,3-oxazole-5-carboxylic acid
CID 114372866
methyl 2-(7-bicyclo[4.1.0]heptanyl)-4-tert-butyl-1,3-oxazole-5-carboxylate
CID 114371014
methyl 4-tert-butyl-2-(3-chlorophenyl)-1,3-oxazole-5-carboxylate
CID 114371007
methyl 4-tert-butyl-2-(2,5-dimethylfuran-3-yl)-1,3-oxazole-5-carboxylate
CID 114370876
methyl 4-tert-butyl-2-(2,6-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370795
methyl 4-(methoxymethyl)-2-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371759
methyl 4-tert-butyl-2-(3,4-dichlorophenyl)-1,3-oxazole-5-carboxylate
CID 114370946
4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid
CID 114374651
dimethyl 2-(3-methylbutan-2-yl)-1,3-oxazole-4,5-dicarboxylate
CID 102953728
methyl 4-tert-butyl-2-(4-cyanophenyl)-1,3-oxazole-5-carboxylate
CID 114370790

Frequently Asked Questions

What is the IUPAC name of methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate (CID 114370859) is methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate is COC(=O)c1oc(C(C)S(C)(=O)=O)nc1C(C)(C)C.
What is the InChIKey of methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate?
The InChIKey is IUENZPWSHMLWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-7(19(6,15)16)10-13-9(12(2,3)4)8(18-10)11(14)17-5/h7H,1-6H3.
What are the key properties of methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate?
methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate has a molecular weight of 289.35 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-tert-butyl-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 114370859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).