methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate

C6H8F3NO3 — CID 4231561

IUPACmethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12)
InChIKeyJMVPNAUEPQEDJW-UHFFFAOYSA-N
MW199.13 g/mol
LogP0.23
Rot. Bonds2

About methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 4231561) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID4231561
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Namemethyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12)
InChIKeyJMVPNAUEPQEDJW-UHFFFAOYSA-N
XLogP0.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 4231561) is methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)C(C)NC(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is JMVPNAUEPQEDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-3(4(11)13-2)10-5(12)6(7,8)9/h3H,1-2H3,(H,10,12).
What are the key properties of methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 199.13 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 4231561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).