ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate

C11H15F5N2O4 — CID 91709616

IUPACethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F5N2O4/c1-2-22-8(20)4-6-17-7(19)3-5-18-9(21)10(12,13)11(14,15)16/h2-6H2,1H3,(H,17,19)(H,18,21)
InChIKeyWGAYSUKZMUXIFF-UHFFFAOYSA-N
MW334.24 g/mol
LogP0.76
Rot. Bonds8

About ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate

ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate (PubChem CID 91709616) has the molecular formula C11H15F5N2O4 and a molecular weight of 334.24 g/mol. Its IUPAC name is ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate
PubChem CID91709616
Molecular FormulaC11H15F5N2O4
Molecular Weight334.24 g/mol
Exact Mass334.10
IUPAC Nameethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CCNC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H15F5N2O4/c1-2-22-8(20)4-6-17-7(19)3-5-18-9(21)10(12,13)11(14,15)16/h2-6H2,1H3,(H,17,19)(H,18,21)
InChIKeyWGAYSUKZMUXIFF-UHFFFAOYSA-N
XLogP0.76
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
The IUPAC name of ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate (CID 91709616) is ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
The canonical SMILES for ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate is CCOC(=O)CCNC(=O)CCNC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
The InChIKey is WGAYSUKZMUXIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F5N2O4/c1-2-22-8(20)4-6-17-7(19)3-5-18-9(21)10(12,13)11(14,15)16/h2-6H2,1H3,(H,17,19)(H,18,21).
What are the key properties of ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate?
ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate has a molecular weight of 334.24 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2,2,3,3,3-pentafluoropropanoylamino)propanoylamino]propanoate is sourced from PubChem (CID 91709616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).