2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C8H12F3NO5S — CID 79258349

IUPAC2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CS(=O)(=O)CC1O
InChIInChI=1S/C8H12F3NO5S/c9-8(10,11)4-12(1-7(14)15)5-2-18(16,17)3-6(5)13/h5-6,13H,1-4H2,(H,14,15)
InChIKeyKETBVZQXKZJEMF-UHFFFAOYSA-N
MW291.25 g/mol
LogP-0.91
Rot. Bonds4

About 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258349) has the molecular formula C8H12F3NO5S and a molecular weight of 291.25 g/mol. Its IUPAC name is 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258349
Molecular FormulaC8H12F3NO5S
Molecular Weight291.25 g/mol
Exact Mass291.04
IUPAC Name2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CC(F)(F)F)C1CS(=O)(=O)CC1O
InChIInChI=1S/C8H12F3NO5S/c9-8(10,11)4-12(1-7(14)15)5-2-18(16,17)3-6(5)13/h5-6,13H,1-4H2,(H,14,15)
InChIKeyKETBVZQXKZJEMF-UHFFFAOYSA-N
XLogP-0.91
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

2-[N-(1,1-dioxo-1lambda6-thiolan-3-yl)-2,2,2-trifluoroacetamido]acetic acid
CID 54898410
2-[(1,1-Dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 60839388
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-(2,2,2-trifluoroethoxy)ethyl]amino]acetic acid
CID 61490623
2-[(1,1-Dioxothiolan-3-yl)-[3-(2,2,2-trifluoroethoxy)propyl]amino]acetic acid
CID 61491066
4-[Ethyl(2,2,2-trifluoroethyl)amino]-1,1-dioxothiolan-3-ol
CID 61608242
4-[Methyl(3,3,3-trifluoropropyl)amino]-1,1-dioxothiolan-3-ol
CID 63373089
2-[(1,1-Dioxothiolan-3-yl)-(3,3,3-trifluoro-2-hydroxypropyl)amino]acetic acid
CID 63901094
2-[(1,1-Dioxothiolan-3-yl)-(3,3,3-trifluoropropyl)amino]acetic acid
CID 64566734
2-[(1,1-Dioxothiolan-3-yl)-[2-(trifluoromethoxy)ethyl]amino]acetic acid
CID 65803074
3,3,3-Trifluoro-2-[(4-hydroxy-1,1-dioxothiolan-3-yl)amino]-2-methylpropanoic acid
CID 79792005

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258349) is 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CC(F)(F)F)C1CS(=O)(=O)CC1O.
What is the InChIKey of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is KETBVZQXKZJEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO5S/c9-8(10,11)4-12(1-7(14)15)5-2-18(16,17)3-6(5)13/h5-6,13H,1-4H2,(H,14,15).
What are the key properties of 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 291.25 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).