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

C8H13NO5S — CID 79875451

IUPAC4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
SMILESCC1(C)C(=O)N(CCCC(=O)O)S1(=O)=O
InChIInChI=1S/C8H13NO5S/c1-8(2)7(12)9(15(8,13)14)5-3-4-6(10)11/h3-5H2,1-2H3,(H,10,11)
InChIKeyNPBWROIHVUWFQW-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.20
Rot. Bonds4

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

4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid (PubChem CID 79875451) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
PubChem CID79875451
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
SMILESCC1(C)C(=O)N(CCCC(=O)O)S1(=O)=O
InChIInChI=1S/C8H13NO5S/c1-8(2)7(12)9(15(8,13)14)5-3-4-6(10)11/h3-5H2,1-2H3,(H,10,11)
InChIKeyNPBWROIHVUWFQW-UHFFFAOYSA-N
XLogP-0.20
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[Methyl-(2-methyl-2-methylsulfonylpropanoyl)amino]butanoic acid
CID 64035298
2-[1-(3-Methylsulfonylpropanoyl)azetidin-3-yl]acetic acid
CID 64603125
2-[1-(2-Methyl-2-methylsulfonylpropanoyl)azetidin-3-yl]acetic acid
CID 64603931
2-[1-(2-Methylsulfonylacetyl)azetidin-3-yl]acetic acid
CID 64605399
2-(1-Tert-butylsulfonylazetidin-3-yl)acetic acid
CID 64616611
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid
CID 79874267
2-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid
CID 79874709
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
CID 79874919
2-[(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid
CID 79874924
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
CID 79875092
5-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
CID 79875271
4-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)pentanoic acid
CID 79875272

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
The IUPAC name of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid (CID 79875451) is 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid.
What is the SMILES notation for 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
The canonical SMILES for 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid is CC1(C)C(=O)N(CCCC(=O)O)S1(=O)=O.
What is the InChIKey of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
The InChIKey is NPBWROIHVUWFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-8(2)7(12)9(15(8,13)14)5-3-4-6(10)11/h3-5H2,1-2H3,(H,10,11).
What are the key properties of 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid?
4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.20, 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)butanoic acid is sourced from PubChem (CID 79875451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).