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

C9H13F3N2O5S — CID 61184685

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)NCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3N2O5S/c10-9(11,12)5-13-8(17)14(3-7(15)16)6-1-2-20(18,19)4-6/h6H,1-5H2,(H,13,17)(H,15,16)
InChIKeyKFDGLKVGDXCVIW-UHFFFAOYSA-N
MW318.27 g/mol
LogP-0.17
Rot. Bonds4

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

2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid (PubChem CID 61184685) has the molecular formula C9H13F3N2O5S and a molecular weight of 318.27 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
PubChem CID61184685
Molecular FormulaC9H13F3N2O5S
Molecular Weight318.27 g/mol
Exact Mass318.05
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)NCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H13F3N2O5S/c10-9(11,12)5-13-8(17)14(3-7(15)16)6-1-2-20(18,19)4-6/h6H,1-5H2,(H,13,17)(H,15,16)
InChIKeyKFDGLKVGDXCVIW-UHFFFAOYSA-N
XLogP-0.17
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid (CID 61184685) is 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid is O=C(O)CN(C(=O)NCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid?
The InChIKey is KFDGLKVGDXCVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O5S/c10-9(11,12)5-13-8(17)14(3-7(15)16)6-1-2-20(18,19)4-6/h6H,1-5H2,(H,13,17)(H,15,16).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid has a molecular weight of 318.27 g/mol, XLogP of -0.17, 4 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)-(2,2,2-trifluoroethylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 61184685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).