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

C12H12F4N2O4 — CID 21198400

IUPACethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
SMILESCCOC(=O)C(CCC(N)=O)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H12F4N2O4/c1-2-21-12(20)5(3-4-6(17)19)22-9-7(13)10(15)18-11(16)8(9)14/h5H,2-4H2,1H3,(H2,17,19)
InChIKeyCAHRAVZCOXBHSQ-UHFFFAOYSA-N
MW324.23 g/mol
LogP1.21
Rot. Bonds7

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

ethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate (PubChem CID 21198400) has the molecular formula C12H12F4N2O4 and a molecular weight of 324.23 g/mol. Its IUPAC name is ethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate.

Molecular Properties

Compound Nameethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
PubChem CID21198400
Molecular FormulaC12H12F4N2O4
Molecular Weight324.23 g/mol
Exact Mass324.07
IUPAC Nameethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate
SMILESCCOC(=O)C(CCC(N)=O)Oc1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H12F4N2O4/c1-2-21-12(20)5(3-4-6(17)19)22-9-7(13)10(15)18-11(16)8(9)14/h5H,2-4H2,1H3,(H2,17,19)
InChIKeyCAHRAVZCOXBHSQ-UHFFFAOYSA-N
XLogP1.21
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 51.21
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 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
The IUPAC name of ethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate (CID 21198400) is ethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate.
What is the SMILES notation for ethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
The canonical SMILES for ethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate is CCOC(=O)C(CCC(N)=O)Oc1c(F)c(F)nc(F)c1F.
What is the InChIKey of ethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
The InChIKey is CAHRAVZCOXBHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O4/c1-2-21-12(20)5(3-4-6(17)19)22-9-7(13)10(15)18-11(16)8(9)14/h5H,2-4H2,1H3,(H2,17,19).
What are the key properties of ethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate?
ethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate has a molecular weight of 324.23 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-5-oxo-2-[(2,3,5,6-tetrafluoro-4-pyridinyl)oxy]pentanoate is sourced from PubChem (CID 21198400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).