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

C8H13NO5S — CID 79874267

IUPAC3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid
SMILESCC(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-5(6(10)11)4-9-7(12)8(2,3)15(9,13)14/h5H,4H2,1-3H3,(H,10,11)
InChIKeySBEVUXCVNKBWRH-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.34
Rot. Bonds3

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

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid (PubChem CID 79874267) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid
PubChem CID79874267
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid
SMILESCC(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C8H13NO5S/c1-5(6(10)11)4-9-7(12)8(2,3)15(9,13)14/h5H,4H2,1-3H3,(H,10,11)
InChIKeySBEVUXCVNKBWRH-UHFFFAOYSA-N
XLogP-0.34
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Ethanesulfonyl)azetidine-3-carboxylic acid
CID 49657923
1-(Propane-2-sulfonyl)azetidine-3-carboxylic acid
CID 64260669
2-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 113259086
1-Propylsulfonylazetidine-3-carboxylic acid
CID 64261057
3-[Tert-butylsulfonyl(ethyl)amino]-2-methylpropanoic acid
CID 63688792
1-(3-Methylsulfonylpropanoyl)azetidine-3-carboxylic acid
CID 64254298
1-Tert-butylsulfonylazetidine-3-carboxylic acid
CID 64259300
1-Butylsulfonylazetidine-3-carboxylic acid
CID 64259493
1-(2-Methyl-2-methylsulfonylpropanoyl)azetidine-3-carboxylic acid
CID 64261423
1-(2-Methylsulfonylacetyl)azetidine-3-carboxylic acid
CID 64261424
1-(2-Methylpropylsulfonyl)azetidine-3-carboxylic acid
CID 64479194
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 79873562

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid (CID 79874267) is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid is CC(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid?
The InChIKey is SBEVUXCVNKBWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-5(6(10)11)4-9-7(12)8(2,3)15(9,13)14/h5H,4H2,1-3H3,(H,10,11).
What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid?
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 79874267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).