2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C8H12F3NO4S — CID 79791821

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c1-7(6(13)14,8(9,10)11)12-5-2-3-17(15,16)4-5/h5,12H,2-4H2,1H3,(H,13,14)
InChIKeySJGDHWMAYRNEFX-UHFFFAOYSA-N
MW275.25 g/mol
LogP0.17
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79791821) has the molecular formula C8H12F3NO4S and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79791821
Molecular FormulaC8H12F3NO4S
Molecular Weight275.25 g/mol
Exact Mass275.04
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H12F3NO4S/c1-7(6(13)14,8(9,10)11)12-5-2-3-17(15,16)4-5/h5,12H,2-4H2,1H3,(H,13,14)
InChIKeySJGDHWMAYRNEFX-UHFFFAOYSA-N
XLogP0.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79791821) is 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC1CCS(=O)(=O)C1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is SJGDHWMAYRNEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4S/c1-7(6(13)14,8(9,10)11)12-5-2-3-17(15,16)4-5/h5,12H,2-4H2,1H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 275.25 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79791821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).