[(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate

C16H18F3NO4 — CID 138597407

IUPAC[(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(O[C@@H]2C[C@@H]3CC[C@@](OC(=O)C(F)(F)F)(C2)N3)cc1
InChIInChI=1S/C16H18F3NO4/c1-22-11-2-4-12(5-3-11)23-13-8-10-6-7-15(9-13,20-10)24-14(21)16(17,18)19/h2-5,10,13,20H,6-9H2,1H3/t10-,13+,15+/m0/s1
InChIKeyORTPDLFBAYZPBN-PSOPSSQASA-N
MW345.32 g/mol
LogP2.79
Rot. Bonds4

About [(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate

[(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate (PubChem CID 138597407) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is [(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
PubChem CID138597407
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name[(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(O[C@@H]2C[C@@H]3CC[C@@](OC(=O)C(F)(F)F)(C2)N3)cc1
InChIInChI=1S/C16H18F3NO4/c1-22-11-2-4-12(5-3-11)23-13-8-10-6-7-15(9-13,20-10)24-14(21)16(17,18)19/h2-5,10,13,20H,6-9H2,1H3/t10-,13+,15+/m0/s1
InChIKeyORTPDLFBAYZPBN-PSOPSSQASA-N
XLogP2.79
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate (CID 138597407) is [(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate is COc1ccc(O[C@@H]2C[C@@H]3CC[C@@](OC(=O)C(F)(F)F)(C2)N3)cc1.
What is the InChIKey of [(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is ORTPDLFBAYZPBN-PSOPSSQASA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-22-11-2-4-12(5-3-11)23-13-8-10-6-7-15(9-13,20-10)24-14(21)16(17,18)19/h2-5,10,13,20H,6-9H2,1H3/t10-,13+,15+/m0/s1.
What are the key properties of [(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate?
[(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 345.32 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S)-3-(4-methoxyphenoxy)-8-azabicyclo[3.2.1]octan-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 138597407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).