methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate

C8H12F3NO4 — CID 65443563

IUPACmethyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(COCC(F)(F)F)NC(C)=O
InChIInChI=1S/C8H12F3NO4/c1-5(13)12-6(7(14)15-2)3-16-4-8(9,10)11/h6H,3-4H2,1-2H3,(H,12,13)
InChIKeyWFBYQZPLRRRFPM-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.24
Rot. Bonds5

About methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate

methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate (PubChem CID 65443563) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate
PubChem CID65443563
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Namemethyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate
SMILESCOC(=O)C(COCC(F)(F)F)NC(C)=O
InChIInChI=1S/C8H12F3NO4/c1-5(13)12-6(7(14)15-2)3-16-4-8(9,10)11/h6H,3-4H2,1-2H3,(H,12,13)
InChIKeyWFBYQZPLRRRFPM-UHFFFAOYSA-N
XLogP0.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate (CID 65443563) is methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate is COC(=O)C(COCC(F)(F)F)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate?
The InChIKey is WFBYQZPLRRRFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-5(13)12-6(7(14)15-2)3-16-4-8(9,10)11/h6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate?
methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate has a molecular weight of 243.18 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2,2,2-trifluoroethoxy)propanoate is sourced from PubChem (CID 65443563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).