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

C9H15NO5S — CID 79874924

IUPAC2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid
SMILESCCC(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-4-6(7(11)12)5-10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyOIZZQXMAZMJTHV-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.05
Rot. Bonds4

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

2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid (PubChem CID 79874924) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid
PubChem CID79874924
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid
SMILESCCC(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C9H15NO5S/c1-4-6(7(11)12)5-10-8(13)9(2,3)16(10,14)15/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyOIZZQXMAZMJTHV-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 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid?
The IUPAC name of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid (CID 79874924) is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid.
What is the SMILES notation for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid?
The canonical SMILES for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid is CCC(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O.
What is the InChIKey of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid?
The InChIKey is OIZZQXMAZMJTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-4-6(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 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid?
2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic 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 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]butanoic acid is sourced from PubChem (CID 79874924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).