ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate

C8H12F3NO4 — CID 58928742

IUPACethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(C)NC(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-3-15-6(13)5(2)12-7(14)16-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)
InChIKeyIDRORYFLAUESCY-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.23
Rot. Bonds4

About ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate

ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate (PubChem CID 58928742) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate
PubChem CID58928742
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Nameethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate
SMILESCCOC(=O)C(C)NC(=O)OCC(F)(F)F
InChIInChI=1S/C8H12F3NO4/c1-3-15-6(13)5(2)12-7(14)16-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14)
InChIKeyIDRORYFLAUESCY-UHFFFAOYSA-N
XLogP1.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The IUPAC name of ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate (CID 58928742) is ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate is CCOC(=O)C(C)NC(=O)OCC(F)(F)F.
What is the InChIKey of ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
The InChIKey is IDRORYFLAUESCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-3-15-6(13)5(2)12-7(14)16-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,14).
What are the key properties of ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate?
ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate has a molecular weight of 243.18 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2,2-trifluoroethoxycarbonylamino)propanoate is sourced from PubChem (CID 58928742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).