ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate

C11H18F3NO4 — CID 60736296

IUPACethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-2-19-10(17)4-3-6-15-9(16)5-7-18-8-11(12,13)14/h2-8H2,1H3,(H,15,16)
InChIKeyYJXPPNVFVUCRHL-UHFFFAOYSA-N
MW285.26 g/mol
LogP1.41
Rot. Bonds9

About ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate

ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate (PubChem CID 60736296) has the molecular formula C11H18F3NO4 and a molecular weight of 285.26 g/mol. Its IUPAC name is ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate
PubChem CID60736296
Molecular FormulaC11H18F3NO4
Molecular Weight285.26 g/mol
Exact Mass285.12
IUPAC Nameethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate
SMILESCCOC(=O)CCCNC(=O)CCOCC(F)(F)F
InChIInChI=1S/C11H18F3NO4/c1-2-19-10(17)4-3-6-15-9(16)5-7-18-8-11(12,13)14/h2-8H2,1H3,(H,15,16)
InChIKeyYJXPPNVFVUCRHL-UHFFFAOYSA-N
XLogP1.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate?
The IUPAC name of ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate (CID 60736296) is ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate.
What is the SMILES notation for ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate?
The canonical SMILES for ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate is CCOC(=O)CCCNC(=O)CCOCC(F)(F)F.
What is the InChIKey of ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate?
The InChIKey is YJXPPNVFVUCRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4/c1-2-19-10(17)4-3-6-15-9(16)5-7-18-8-11(12,13)14/h2-8H2,1H3,(H,15,16).
What are the key properties of ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate?
ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate has a molecular weight of 285.26 g/mol, XLogP of 1.41, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,2,2-trifluoroethoxy)propanoylamino]butanoate is sourced from PubChem (CID 60736296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).