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

C8H12F3NO4 — CID 61171180

IUPAC3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-2-12(4-3-6(13)14)7(15)16-5-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyUUYPKIIHMFADIN-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.48
Rot. Bonds5

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

3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid (PubChem CID 61171180) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
PubChem CID61171180
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-2-12(4-3-6(13)14)7(15)16-5-8(9,10)11/h2-5H2,1H3,(H,13,14)
InChIKeyUUYPKIIHMFADIN-UHFFFAOYSA-N
XLogP1.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.48
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]propanoic acid?
The IUPAC name of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid (CID 61171180) is 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)OCC(F)(F)F.
What is the InChIKey of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
The InChIKey is UUYPKIIHMFADIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-2-12(4-3-6(13)14)7(15)16-5-8(9,10)11/h2-5H2,1H3,(H,13,14).
What are the key properties of 3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid?
3-[ethyl(2,2,2-trifluoroethoxycarbonyl)amino]propanoic acid has a molecular weight of 243.18 g/mol, XLogP of 1.48, 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]propanoic acid is sourced from PubChem (CID 61171180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).