methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

C15H14F5NO3 — CID 19857919

IUPACmethyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1C2CCC1CC(Oc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C15H14F5NO3/c1-23-15(22)21-6-2-3-7(21)5-8(4-6)24-14-12(19)10(17)9(16)11(18)13(14)20/h6-8H,2-5H2,1H3
InChIKeyKKGASECNARZKPP-UHFFFAOYSA-N
MW351.27 g/mol
LogP3.52
Rot. Bonds2

About methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 19857919) has the molecular formula C15H14F5NO3 and a molecular weight of 351.27 g/mol. Its IUPAC name is methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID19857919
Molecular FormulaC15H14F5NO3
Molecular Weight351.27 g/mol
Exact Mass351.09
IUPAC Namemethyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)N1C2CCC1CC(Oc1c(F)c(F)c(F)c(F)c1F)C2
InChIInChI=1S/C15H14F5NO3/c1-23-15(22)21-6-2-3-7(21)5-8(4-6)24-14-12(19)10(17)9(16)11(18)13(14)20/h6-8H,2-5H2,1H3
InChIKeyKKGASECNARZKPP-UHFFFAOYSA-N
XLogP3.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 19857919) is methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)N1C2CCC1CC(Oc1c(F)c(F)c(F)c(F)c1F)C2.
What is the InChIKey of methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is KKGASECNARZKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5NO3/c1-23-15(22)21-6-2-3-7(21)5-8(4-6)24-14-12(19)10(17)9(16)11(18)13(14)20/h6-8H,2-5H2,1H3.
What are the key properties of methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 351.27 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3,4,5,6-pentafluorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 19857919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).