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

C9H14F3NO4S — CID 39734088

IUPAC2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
SMILESO=C(CCN[C@H]1CCS(=O)(=O)C1)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)6-17-8(14)1-3-13-7-2-4-18(15,16)5-7/h7,13H,1-6H2/t7-/m0/s1
InChIKeyLLAUQFHFBXKBKT-ZETCQYMHSA-N
MW289.28 g/mol
LogP0.26
Rot. Bonds5

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

2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate (PubChem CID 39734088) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
PubChem CID39734088
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Name2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate
SMILESO=C(CCN[C@H]1CCS(=O)(=O)C1)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4S/c10-9(11,12)6-17-8(14)1-3-13-7-2-4-18(15,16)5-7/h7,13H,1-6H2/t7-/m0/s1
InChIKeyLLAUQFHFBXKBKT-ZETCQYMHSA-N
XLogP0.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate (CID 39734088) is 2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate is O=C(CCN[C@H]1CCS(=O)(=O)C1)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate?
The InChIKey is LLAUQFHFBXKBKT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c10-9(11,12)6-17-8(14)1-3-13-7-2-4-18(15,16)5-7/h7,13H,1-6H2/t7-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate?
2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate has a molecular weight of 289.28 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-[[(3S)-1,1-dioxothiolan-3-yl]amino]propanoate is sourced from PubChem (CID 39734088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).