4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid

C9H15NO5S — CID 81072643

IUPAC4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-6(4-7(11)12)5-10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyXLJSHIHLZQWWGS-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.05
Rot. Bonds4

About 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid

4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid (PubChem CID 81072643) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
PubChem CID81072643
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid
SMILESCC(CC(=O)O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-6(4-7(11)12)5-10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyXLJSHIHLZQWWGS-UHFFFAOYSA-N
XLogP0.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
The IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid (CID 81072643) is 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid.
What is the SMILES notation for 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
The canonical SMILES for 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid is CC(CC(=O)O)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
The InChIKey is XLJSHIHLZQWWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-6(4-7(11)12)5-10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid?
4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid has a molecular weight of 249.29 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-methylbutanoic acid is sourced from PubChem (CID 81072643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).