ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate

C8H13F3N2O3 — CID 115595049

IUPACethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate
SMILESCCOC(=O)CCNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-2-16-6(14)3-4-12-7(15)13-5-8(9,10)11/h2-5H2,1H3,(H2,12,13,15)
InChIKeySUOXRJBCOIBERV-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.80
Rot. Bonds5

About ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate

ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate (PubChem CID 115595049) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate
PubChem CID115595049
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Nameethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate
SMILESCCOC(=O)CCNC(=O)NCC(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-2-16-6(14)3-4-12-7(15)13-5-8(9,10)11/h2-5H2,1H3,(H2,12,13,15)
InChIKeySUOXRJBCOIBERV-UHFFFAOYSA-N
XLogP0.80
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate?
The IUPAC name of ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate (CID 115595049) is ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate.
What is the SMILES notation for ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate?
The canonical SMILES for ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate is CCOC(=O)CCNC(=O)NCC(F)(F)F.
What is the InChIKey of ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate?
The InChIKey is SUOXRJBCOIBERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c1-2-16-6(14)3-4-12-7(15)13-5-8(9,10)11/h2-5H2,1H3,(H2,12,13,15).
What are the key properties of ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate?
ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate has a molecular weight of 242.20 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2,2-trifluoroethylcarbamoylamino)propanoate is sourced from PubChem (CID 115595049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).