3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid

C9H14F3NO4 — CID 62827763

IUPAC3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-13(4-6(2)7(14)15)8(16)17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyGEALHCLYTYIGND-UHFFFAOYSA-N
MW257.21 g/mol
LogP1.73
Rot. Bonds5

About 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid

3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid (PubChem CID 62827763) has the molecular formula C9H14F3NO4 and a molecular weight of 257.21 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid
PubChem CID62827763
Molecular FormulaC9H14F3NO4
Molecular Weight257.21 g/mol
Exact Mass257.09
IUPAC Name3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C9H14F3NO4/c1-3-13(4-6(2)7(14)15)8(16)17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyGEALHCLYTYIGND-UHFFFAOYSA-N
XLogP1.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid (CID 62827763) is 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid?
The InChIKey is GEALHCLYTYIGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4/c1-3-13(4-6(2)7(14)15)8(16)17-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid?
3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid has a molecular weight of 257.21 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62827763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).