tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate

C11H17NO2S — CID 67258691

IUPACtert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)c1nccs1
InChIInChI=1S/C11H17NO2S/c1-10(2,3)14-9(13)11(4,5)8-12-6-7-15-8/h6-7H,1-5H3
InChIKeyKRHYZMMFMLKHRN-UHFFFAOYSA-N
MW227.33 g/mol
LogP2.76
Rot. Bonds2

About tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate

tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate (PubChem CID 67258691) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate
PubChem CID67258691
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Nametert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate
SMILESCC(C)(C)OC(=O)C(C)(C)c1nccs1
InChIInChI=1S/C11H17NO2S/c1-10(2,3)14-9(13)11(4,5)8-12-6-7-15-8/h6-7H,1-5H3
InChIKeyKRHYZMMFMLKHRN-UHFFFAOYSA-N
XLogP2.76
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate?
The IUPAC name of tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate (CID 67258691) is tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate is CC(C)(C)OC(=O)C(C)(C)c1nccs1.
What is the InChIKey of tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate?
The InChIKey is KRHYZMMFMLKHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-10(2,3)14-9(13)11(4,5)8-12-6-7-15-8/h6-7H,1-5H3.
What are the key properties of tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate?
tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate has a molecular weight of 227.33 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-(1,3-thiazol-2-yl)propanoate is sourced from PubChem (CID 67258691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).