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

C9H12F3NO6S — CID 61169230

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)OCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12F3NO6S/c10-9(11,12)5-19-8(16)13(3-7(14)15)6-1-2-20(17,18)4-6/h6H,1-5H2,(H,14,15)
InChIKeyAZYWHHDKUSPBBU-UHFFFAOYSA-N
MW319.26 g/mol
LogP0.26
Rot. Bonds4

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

2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid (PubChem CID 61169230) has the molecular formula C9H12F3NO6S and a molecular weight of 319.26 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
PubChem CID61169230
Molecular FormulaC9H12F3NO6S
Molecular Weight319.26 g/mol
Exact Mass319.03
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)OCC(F)(F)F)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H12F3NO6S/c10-9(11,12)5-19-8(16)13(3-7(14)15)6-1-2-20(17,18)4-6/h6H,1-5H2,(H,14,15)
InChIKeyAZYWHHDKUSPBBU-UHFFFAOYSA-N
XLogP0.26
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid (CID 61169230) is 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid is O=C(O)CN(C(=O)OCC(F)(F)F)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
The InChIKey is AZYWHHDKUSPBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO6S/c10-9(11,12)5-19-8(16)13(3-7(14)15)6-1-2-20(17,18)4-6/h6H,1-5H2,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid?
2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid has a molecular weight of 319.26 g/mol, XLogP of 0.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)-(2,2,2-trifluoroethoxycarbonyl)amino]acetic acid is sourced from PubChem (CID 61169230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).