methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate

C10H17NO5S — CID 79886597

IUPACmethyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H17NO5S/c1-9(2,8(13)16-5)6-11-7(12)10(3,4)17(11,14)15/h6H2,1-5H3
InChIKeyCSBOJIRLLVQJJZ-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.14
Rot. Bonds3

About methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate

methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate (PubChem CID 79886597) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate
PubChem CID79886597
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Namemethyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C10H17NO5S/c1-9(2,8(13)16-5)6-11-7(12)10(3,4)17(11,14)15/h6H2,1-5H3
InChIKeyCSBOJIRLLVQJJZ-UHFFFAOYSA-N
XLogP0.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate (CID 79886597) is methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate?
The InChIKey is CSBOJIRLLVQJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-9(2,8(13)16-5)6-11-7(12)10(3,4)17(11,14)15/h6H2,1-5H3.
What are the key properties of methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate?
methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate has a molecular weight of 263.31 g/mol, XLogP of 0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 79886597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).