2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid

C7H10F3NO4 — CID 62627302

IUPAC2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO4/c1-4(5(12)13)11(2)6(14)15-3-7(8,9)10/h4H,3H2,1-2H3,(H,12,13)
InChIKeyBMSJDGABEGQVOX-UHFFFAOYSA-N
MW229.15 g/mol
LogP1.09
Rot. Bonds3

About 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid

2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid (PubChem CID 62627302) has the molecular formula C7H10F3NO4 and a molecular weight of 229.15 g/mol. Its IUPAC name is 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
PubChem CID62627302
Molecular FormulaC7H10F3NO4
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C7H10F3NO4/c1-4(5(12)13)11(2)6(14)15-3-7(8,9)10/h4H,3H2,1-2H3,(H,12,13)
InChIKeyBMSJDGABEGQVOX-UHFFFAOYSA-N
XLogP1.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The IUPAC name of 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid (CID 62627302) is 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid is CC(C(=O)O)N(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The InChIKey is BMSJDGABEGQVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4/c1-4(5(12)13)11(2)6(14)15-3-7(8,9)10/h4H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid has a molecular weight of 229.15 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid is sourced from PubChem (CID 62627302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).