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

C12H13NO5S — CID 79873803

IUPAC3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
SMILESCC1(C)C(=O)N(Cc2cccc(C(=O)O)c2)S1(=O)=O
InChIInChI=1S/C12H13NO5S/c1-12(2)11(16)13(19(12,17)18)7-8-4-3-5-9(6-8)10(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyQKYZMDKWARBFSM-UHFFFAOYSA-N
MW283.31 g/mol
LogP0.84
Rot. Bonds3

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

3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid (PubChem CID 79873803) has the molecular formula C12H13NO5S and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
PubChem CID79873803
Molecular FormulaC12H13NO5S
Molecular Weight283.31 g/mol
Exact Mass283.05
IUPAC Name3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid
SMILESCC1(C)C(=O)N(Cc2cccc(C(=O)O)c2)S1(=O)=O
InChIInChI=1S/C12H13NO5S/c1-12(2)11(16)13(19(12,17)18)7-8-4-3-5-9(6-8)10(14)15/h3-6H,7H2,1-2H3,(H,14,15)
InChIKeyQKYZMDKWARBFSM-UHFFFAOYSA-N
XLogP0.84
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]benzoic acid
CID 79875096
2-[[3-(4-hydroxybut-1-ynyl)phenyl]methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79874034
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
3-[(3,5-dioxo-1,2,4-triazolidin-4-yl)methyl]benzoic acid
CID 107409441
3-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 62880330
3-[(2,2-dimethyl-3-oxo-4-propylpiperazin-1-yl)methyl]benzoic acid
CID 122033182
3-[(3-methyl-2,4,5-trioxoimidazolidin-1-yl)methyl]benzoic acid
CID 28824086
3-[(3-ethyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 80579232
3-[(5-hydroxy-3-methyl-2-oxoimidazol-1-yl)methyl]benzoic acid
CID 90796127
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]benzoic acid
CID 122029468
3-[(1-benzyl-3-methyl-2,4-dioxopyrrolidin-3-yl)methyl]benzoic acid
CID 68547247

Frequently Asked Questions

What is the IUPAC name of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid?
The IUPAC name of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid (CID 79873803) is 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid is CC1(C)C(=O)N(Cc2cccc(C(=O)O)c2)S1(=O)=O.
What is the InChIKey of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid?
The InChIKey is QKYZMDKWARBFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5S/c1-12(2)11(16)13(19(12,17)18)7-8-4-3-5-9(6-8)10(14)15/h3-6H,7H2,1-2H3,(H,14,15).
What are the key properties of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid?
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]benzoic acid has a molecular weight of 283.31 g/mol, XLogP of 0.84, 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)methyl]benzoic acid is sourced from PubChem (CID 79873803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).