2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate

C9H14F3NO4S — CID 43837531

IUPAC2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate
SMILESCC(NC1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-6(8(14)17-5-9(10,11)12)13-7-2-3-18(15,16)4-7/h6-7,13H,2-5H2,1H3
InChIKeyARYFGXHPYBPFCG-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.26
Rot. Bonds4

About 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate

2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate (PubChem CID 43837531) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate
PubChem CID43837531
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate
SMILESCC(NC1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c1-6(8(14)17-5-9(10,11)12)13-7-2-3-18(15,16)4-7/h6-7,13H,2-5H2,1H3
InChIKeyARYFGXHPYBPFCG-UHFFFAOYSA-N
XLogP0.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoroethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39734062
2,2,2-trifluoroethyl 2-[[(3S)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39734064
2,2,2-trifluoroethyl (2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734074
2,2,2-trifluoroethyl (2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734076
2,2,2-trifluoroethyl (2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734078
2,2,2-trifluoroethyl (2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734080
2,2,2-trifluoroethyl 3-[[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734086
2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
CID 39734088
2,2,2-Trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]acetate
CID 43837529
2,2,2-Trifluoroethyl 3-[(1,1-dioxothiolan-3-yl)amino]propanoate
CID 43837532
Methyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 63166475
Ethyl 1,1-dioxo-3-(2,2,2-trifluoroethylamino)thiolane-3-carboxylate
CID 63166476

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate (CID 43837531) is 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate is CC(NC1CCS(=O)(=O)C1)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate?
The InChIKey is ARYFGXHPYBPFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-6(8(14)17-5-9(10,11)12)13-7-2-3-18(15,16)4-7/h6-7,13H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate?
2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate has a molecular weight of 289.28 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 2,2,2-trifluoroethyl 2-[(1,1-dioxothiolan-3-yl)amino]propanoate is sourced from PubChem (CID 43837531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).