ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate

C9H15F3N2O3 — CID 54960690

IUPACethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
SMILESCCOC(=O)C(C)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-3-17-8(16)6(2)13-4-7(15)14-5-9(10,11)12/h6,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyCDMPFMVAZUGJLZ-UHFFFAOYSA-N
MW256.22 g/mol
LogP0.21
Rot. Bonds6

About ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate

ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate (PubChem CID 54960690) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
PubChem CID54960690
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Nameethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate
SMILESCCOC(=O)C(C)NCC(=O)NCC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-3-17-8(16)6(2)13-4-7(15)14-5-9(10,11)12/h6,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyCDMPFMVAZUGJLZ-UHFFFAOYSA-N
XLogP0.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-acetamido-3,3,3-trifluoro-2-(isopropylamino)propionate
CID 539075
ethyl N-acetyl-l-alaninate
CID 11805045
N-(N-(Trifluoroacetyl)glycyl)glycine methyl ester
CID 136282
Glycine, N-[N-[N-(trifluoroacetyl)glycyl]glycyl]-, methyl ester
CID 533959
Butan-2-yl N-(2,2,3,3,4,4,4-heptafluorobutanoyl)-D-alaninate
CID 91979311
L-Alanine, N-(trifluoroacetyl)-, butyl ester
CID 13783312
N-Tfa-L-Alanine methyl ester
CID 14389996
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
ethyl (2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 14949280
tert-butyl (2S)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 54355926
2-Acetylaminopropionic acid ethyl ester
CID 11008202
Glycine, N-(trifluoroacetyl)-, butyl ester
CID 522617

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The IUPAC name of ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate (CID 54960690) is ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate.
What is the SMILES notation for ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The canonical SMILES for ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate is CCOC(=O)C(C)NCC(=O)NCC(F)(F)F.
What is the InChIKey of ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
The InChIKey is CDMPFMVAZUGJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-3-17-8(16)6(2)13-4-7(15)14-5-9(10,11)12/h6,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate?
ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate has a molecular weight of 256.22 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]propanoate is sourced from PubChem (CID 54960690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).