2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid

C8H10F3NO5S — CID 54898410

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H10F3NO5S/c9-8(10,11)7(15)12(3-6(13)14)5-1-2-18(16,17)4-5/h5H,1-4H2,(H,13,14)
InChIKeyVHFMZIJABSMPLD-UHFFFAOYSA-N
MW289.23 g/mol
LogP-0.35
Rot. Bonds3

About 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid

2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid (PubChem CID 54898410) has the molecular formula C8H10F3NO5S and a molecular weight of 289.23 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid
PubChem CID54898410
Molecular FormulaC8H10F3NO5S
Molecular Weight289.23 g/mol
Exact Mass289.02
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H10F3NO5S/c9-8(10,11)7(15)12(3-6(13)14)5-1-2-18(16,17)4-5/h5H,1-4H2,(H,13,14)
InChIKeyVHFMZIJABSMPLD-UHFFFAOYSA-N
XLogP-0.35
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 ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]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

2-[(3-Acetylsulfanyl-2-methylpropanoyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 44373285
2-[(1,1-Dioxothiolan-3-yl)(carboxymethyl)amino]acetic acid
CID 2831199
2-[Difluoromethylsulfonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 54925505
2-[(1,1-Dioxothiolan-3-yl)-(trifluoromethylsulfonyl)amino]acetic acid
CID 54925507
2-[(1,1-Dioxothiolan-3-yl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]acetic acid
CID 60839219
2-[(1,1-Dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 60839388
2-[(1,1-Dioxothiolan-3-yl)-(3,3,3-trifluoropropanoyl)amino]acetic acid
CID 60843993
2-[2,2-Difluoroethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60922552
2-[(1,1-Dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
CID 61169230
2-[(1,1-Dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
CID 61184685
2-[(1,1-Dioxothiolan-3-yl)-[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]acetic acid
CID 61204585
2-[(1,1-Dioxothiolan-3-yl)-[2-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
CID 61490623

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid (CID 54898410) is 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid is O=C(O)CN(C(=O)C(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid?
The InChIKey is VHFMZIJABSMPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO5S/c9-8(10,11)7(15)12(3-6(13)14)5-1-2-18(16,17)4-5/h5H,1-4H2,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid has a molecular weight of 289.23 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroacetyl)amino]acetic acid is sourced from PubChem (CID 54898410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).