ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate

C7H11F3N2O3 — CID 3359082

IUPACethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)NC)C(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-3-15-5(13)4(7(8,9)10)12-6(14)11-2/h4H,3H2,1-2H3,(H2,11,12,14)
InChIKeyCLDZFECQJYEHBN-UHFFFAOYSA-N
MW228.17 g/mol
LogP0.41
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate

ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate (PubChem CID 3359082) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
PubChem CID3359082
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Nameethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
SMILESCCOC(=O)C(NC(=O)NC)C(F)(F)F
InChIInChI=1S/C7H11F3N2O3/c1-3-15-5(13)4(7(8,9)10)12-6(14)11-2/h4H,3H2,1-2H3,(H2,11,12,14)
InChIKeyCLDZFECQJYEHBN-UHFFFAOYSA-N
XLogP0.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-acetamido-3,3,3-trifluoro-2-(isopropylamino)propionate
CID 539075
2-Acetylamino-3,3,3-trifluoro-2-(2-methoxy-ethylamino)-propionic acid ethyl ester
CID 3816115
EThyl (2S)-2-(trifluoroacetamido)propanoate
CID 14778326
Methyl 2-(3-isopropylureido)acetate
CID 43409327
Ethyl 2-acetamido-2-(sec-butylamino)-3,3,3-trifluoropropionate
CID 541884
Ethyl 2-acetamido-3,3,3-trifluoropropanoate
CID 4168997
2-(Trifluoroacetylamino)propanoic acid ethyl ester
CID 14778327
Ethyl 2-(2,2,2-trifluoroethylcarbamoylamino)acetate
CID 43384954
Ethyl 2-[(2,2-difluoroacetyl)amino]propanoate
CID 103514337
Ethyl N'-isopropylureidoacetate
CID 541544
[(2S)-2-acetamido-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]-propan-2-ylazanium
CID 1884768
ethyl (2R)-2-acetamido-3,3,3-trifluoro-2-(propan-2-ylamino)propanoate
CID 1884769

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate (CID 3359082) is ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate is CCOC(=O)C(NC(=O)NC)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate?
The InChIKey is CLDZFECQJYEHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c1-3-15-5(13)4(7(8,9)10)12-6(14)11-2/h4H,3H2,1-2H3,(H2,11,12,14).
What are the key properties of ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate?
ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate has a molecular weight of 228.17 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate is sourced from PubChem (CID 3359082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).