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

C8H10F3NO5S — CID 113259086

IUPAC2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCC1(C)C(=O)N(CC(C(=O)O)C(F)(F)F)S1(=O)=O
InChIInChI=1S/C8H10F3NO5S/c1-7(2)6(15)12(18(7,16)17)3-4(5(13)14)8(9,10)11/h4H,3H2,1-2H3,(H,13,14)
InChIKeyMBJPHAOKFLUFPX-UHFFFAOYSA-N
MW289.23 g/mol
LogP0.20
Rot. Bonds3

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

2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 113259086) has the molecular formula C8H10F3NO5S and a molecular weight of 289.23 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID113259086
Molecular FormulaC8H10F3NO5S
Molecular Weight289.23 g/mol
Exact Mass289.02
IUPAC Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESCC1(C)C(=O)N(CC(C(=O)O)C(F)(F)F)S1(=O)=O
InChIInChI=1S/C8H10F3NO5S/c1-7(2)6(15)12(18(7,16)17)3-4(5(13)14)8(9,10)11/h4H,3H2,1-2H3,(H,13,14)
InChIKeyMBJPHAOKFLUFPX-UHFFFAOYSA-N
XLogP0.20
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(4,4,4-Trifluorobutylsulfonyl)azetidine-3-carboxylic acid
CID 83068769
2-(2,2-Difluoro-3-hydroxypropyl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 106172592
1-(1,1,1-Trifluoropropan-2-ylsulfonyl)azetidine-3-carboxylic acid
CID 137920005
3-Methanesulfonyl-1-(2,2,2-trifluoroacetyl)azetidine-3-carboxylic acid
CID 165913211
1-(2-Methyl-2-methylsulfonylpropanoyl)azetidine-3-carboxylic acid
CID 64261423
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid
CID 79874267
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
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
CID 79875450
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2,2-dimethylpropanoic acid
CID 79886938
3-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid
CID 115681815

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 113259086) is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid is CC1(C)C(=O)N(CC(C(=O)O)C(F)(F)F)S1(=O)=O.
What is the InChIKey of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is MBJPHAOKFLUFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO5S/c1-7(2)6(15)12(18(7,16)17)3-4(5(13)14)8(9,10)11/h4H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 289.23 g/mol, XLogP of 0.20, 3 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]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 113259086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).