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

C7H11F3N2O3 — CID 40557702

IUPACethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
SMILESCCOC(=O)[C@H](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)/t4-/m0/s1
InChIKeyCLDZFECQJYEHBN-BYPYZUCNSA-N
MW228.17 g/mol
LogP0.41
Rot. Bonds3

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

ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate (PubChem CID 40557702) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
PubChem CID40557702
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate
SMILESCCOC(=O)[C@H](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)/t4-/m0/s1
InChIKeyCLDZFECQJYEHBN-BYPYZUCNSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate (CID 40557702) is ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate is CCOC(=O)[C@H](NC(=O)NC)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate?
The InChIKey is CLDZFECQJYEHBN-BYPYZUCNSA-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)/t4-/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate?
ethyl (2S)-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 (2S)-3,3,3-trifluoro-2-(methylcarbamoylamino)propanoate is sourced from PubChem (CID 40557702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).