5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid

C11H19NO5S — CID 79886960

IUPAC5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-10(2,9(14)15)6-5-7-12-8(13)11(3,4)18(12,16)17/h5-7H2,1-4H3,(H,14,15)
InChIKeyXFAKHLJIJIQHFN-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.83
Rot. Bonds5

About 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid

5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid (PubChem CID 79886960) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid.

Molecular Properties

Compound Name5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid
PubChem CID79886960
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid
SMILESCC(C)(CCCN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C11H19NO5S/c1-10(2,9(14)15)6-5-7-12-8(13)11(3,4)18(12,16)17/h5-7H2,1-4H3,(H,14,15)
InChIKeyXFAKHLJIJIQHFN-UHFFFAOYSA-N
XLogP0.83
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid?
The IUPAC name of 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid (CID 79886960) is 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid.
What is the SMILES notation for 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid?
The canonical SMILES for 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid is CC(C)(CCCN1C(=O)C(C)(C)S1(=O)=O)C(=O)O.
What is the InChIKey of 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid?
The InChIKey is XFAKHLJIJIQHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-10(2,9(14)15)6-5-7-12-8(13)11(3,4)18(12,16)17/h5-7H2,1-4H3,(H,14,15).
What are the key properties of 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid?
5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid has a molecular weight of 277.34 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpentanoic acid is sourced from PubChem (CID 79886960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).