ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate

C11H10F4N2O4 — CID 21198406

IUPACethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
SMILESCCOC(=O)C(CC(N)=O)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C11H10F4N2O4/c1-2-20-11(19)4(3-5(16)18)21-8-6(12)9(14)17-10(15)7(8)13/h4H,2-3H2,1H3,(H2,16,18)
InChIKeyYQIWFWFISTVYLX-UHFFFAOYSA-N
MW310.20 g/mol
LogP0.82
Rot. Bonds6

About ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate

ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate (PubChem CID 21198406) has the molecular formula C11H10F4N2O4 and a molecular weight of 310.20 g/mol. Its IUPAC name is ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
PubChem CID21198406
Molecular FormulaC11H10F4N2O4
Molecular Weight310.20 g/mol
Exact Mass310.06
IUPAC Nameethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate
SMILESCCOC(=O)C(CC(N)=O)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C11H10F4N2O4/c1-2-20-11(19)4(3-5(16)18)21-8-6(12)9(14)17-10(15)7(8)13/h4H,2-3H2,1H3,(H2,16,18)
InChIKeyYQIWFWFISTVYLX-UHFFFAOYSA-N
XLogP0.82
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The IUPAC name of ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate (CID 21198406) is ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate.
What is the SMILES notation for ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The canonical SMILES for ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate is CCOC(=O)C(CC(N)=O)Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
The InChIKey is YQIWFWFISTVYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4N2O4/c1-2-20-11(19)4(3-5(16)18)21-8-6(12)9(14)17-10(15)7(8)13/h4H,2-3H2,1H3,(H2,16,18).
What are the key properties of ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate?
ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate has a molecular weight of 310.20 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-4-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]butanoate is sourced from PubChem (CID 21198406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).