2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid

C12H19NO5S — CID 79874270

IUPAC2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid
SMILESCC1(C)C(=O)N(C2(CC(=O)O)CCCCC2)S1(=O)=O
InChIInChI=1S/C12H19NO5S/c1-11(2)10(16)13(19(11,17)18)12(8-9(14)15)6-4-3-5-7-12/h3-8H2,1-2H3,(H,14,15)
InChIKeyWXIGVGZAEJPYCS-UHFFFAOYSA-N
MW289.35 g/mol
LogP1.11
Rot. Bonds3

About 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid

2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid (PubChem CID 79874270) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid
PubChem CID79874270
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid
SMILESCC1(C)C(=O)N(C2(CC(=O)O)CCCCC2)S1(=O)=O
InChIInChI=1S/C12H19NO5S/c1-11(2)10(16)13(19(11,17)18)12(8-9(14)15)6-4-3-5-7-12/h3-8H2,1-2H3,(H,14,15)
InChIKeyWXIGVGZAEJPYCS-UHFFFAOYSA-N
XLogP1.11
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid
CID 79875625
2-[1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclopentyl]acetic acid
CID 64835528
2-[1-(dimethylamino)cycloheptyl]acetic acid
CID 64526393
2-[1-(4-methylpiperazin-1-yl)cyclopentyl]acetic acid
CID 65422294
2-[1-(3-tert-butylazetidin-1-yl)cyclohexyl]acetic acid
CID 79694488
2-[1-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)cyclopentyl]acetic acid
CID 64699591
2-[1-(3,5-dioxomorpholin-4-yl)cyclopentyl]acetic acid
CID 64701542
2-[1-(2,5-dioxoimidazolidin-1-yl)cyclopentyl]acetic acid
CID 107842006
2-(1-morpholin-4-ylcycloheptyl)acetic acid
CID 64527342
2-(1-piperazin-1-ylcyclohexyl)acetic acid
CID 115035729
2-[1-(2-methylazetidin-1-yl)cyclopentyl]acetic acid
CID 79694901
2,2-dimethylcyclohexan-1-one;propanoic acid
CID 70117547

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid (CID 79874270) is 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid is CC1(C)C(=O)N(C2(CC(=O)O)CCCCC2)S1(=O)=O.
What is the InChIKey of 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid?
The InChIKey is WXIGVGZAEJPYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-11(2)10(16)13(19(11,17)18)12(8-9(14)15)6-4-3-5-7-12/h3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid?
2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid has a molecular weight of 289.35 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclohexyl]acetic acid is sourced from PubChem (CID 79874270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).