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

C7H11NO5S — CID 79875450

IUPAC3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
SMILESCC1(C)C(=O)N(CCC(=O)O)S1(=O)=O
InChIInChI=1S/C7H11NO5S/c1-7(2)6(11)8(14(7,12)13)4-3-5(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKeyHDZCYUNTEPVYMM-UHFFFAOYSA-N
MW221.23 g/mol
LogP-0.59
Rot. Bonds3

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

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid (PubChem CID 79875450) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
PubChem CID79875450
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
SMILESCC1(C)C(=O)N(CCC(=O)O)S1(=O)=O
InChIInChI=1S/C7H11NO5S/c1-7(2)6(11)8(14(7,12)13)4-3-5(9)10/h3-4H2,1-2H3,(H,9,10)
InChIKeyHDZCYUNTEPVYMM-UHFFFAOYSA-N
XLogP-0.59
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.59
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)acetic acid
CID 79875266
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
1-Tert-butylsulfonylazetidine-3-carboxylic acid
CID 64259300
1-(2-Methyl-2-methylsulfonylpropanoyl)azetidine-3-carboxylic acid
CID 64261423
1-(2-Methylsulfonylacetyl)azetidine-3-carboxylic acid
CID 64261424
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid
CID 79873562
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

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid (CID 79875450) is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid is CC1(C)C(=O)N(CCC(=O)O)S1(=O)=O.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid?
The InChIKey is HDZCYUNTEPVYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-7(2)6(11)8(14(7,12)13)4-3-5(9)10/h3-4H2,1-2H3,(H,9,10).
What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid?
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid has a molecular weight of 221.23 g/mol, XLogP of -0.59, 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)propanoic acid is sourced from PubChem (CID 79875450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).