2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate

C14H15F3N2O3 — CID 175446375

IUPAC2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate
SMILESO=CC(=O)OCCc1cnc(N2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C14H15F3N2O3/c15-11-7-10(1-6-22-12(21)9-20)8-18-13(11)19-4-2-14(16,17)3-5-19/h7-9H,1-6H2
InChIKeyCJUUJCBXBZAOQI-UHFFFAOYSA-N
MW316.28 g/mol
LogP1.74
Rot. Bonds5

About 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate

2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate (PubChem CID 175446375) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate.

Molecular Properties

Compound Name2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate
PubChem CID175446375
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate
SMILESO=CC(=O)OCCc1cnc(N2CCC(F)(F)CC2)c(F)c1
InChIInChI=1S/C14H15F3N2O3/c15-11-7-10(1-6-22-12(21)9-20)8-18-13(11)19-4-2-14(16,17)3-5-19/h7-9H,1-6H2
InChIKeyCJUUJCBXBZAOQI-UHFFFAOYSA-N
XLogP1.74
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate?
The IUPAC name of 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate (CID 175446375) is 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate.
What is the SMILES notation for 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate?
The canonical SMILES for 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate is O=CC(=O)OCCc1cnc(N2CCC(F)(F)CC2)c(F)c1.
What is the InChIKey of 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate?
The InChIKey is CJUUJCBXBZAOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c15-11-7-10(1-6-22-12(21)9-20)8-18-13(11)19-4-2-14(16,17)3-5-19/h7-9H,1-6H2.
What are the key properties of 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate?
2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate has a molecular weight of 316.28 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]ethyl 2-oxoacetate is sourced from PubChem (CID 175446375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).