[(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate

C15H15F3N2O2 — CID 163869138

IUPAC[(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H15F3N2O2/c1-9(21)22-13-6-11-3-4-12(7-13)20(11)14-5-2-10(8-19-14)15(16,17)18/h2-3,5,8,12-13H,4,6-7H2,1H3/t12-,13+/m0/s1
InChIKeyPJGCTQZDQJZDMB-QWHCGFSZSA-N
MW312.29 g/mol
LogP3.29
Rot. Bonds2

About [(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate

[(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate (PubChem CID 163869138) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is [(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate
PubChem CID163869138
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Name[(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC2=CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C15H15F3N2O2/c1-9(21)22-13-6-11-3-4-12(7-13)20(11)14-5-2-10(8-19-14)15(16,17)18/h2-3,5,8,12-13H,4,6-7H2,1H3/t12-,13+/m0/s1
InChIKeyPJGCTQZDQJZDMB-QWHCGFSZSA-N
XLogP3.29
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate?
The IUPAC name of [(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate (CID 163869138) is [(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate.
What is the SMILES notation for [(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate?
The canonical SMILES for [(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate is CC(=O)O[C@@H]1CC2=CC[C@@H](C1)N2c1ccc(C(F)(F)F)cn1.
What is the InChIKey of [(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate?
The InChIKey is PJGCTQZDQJZDMB-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-9(21)22-13-6-11-3-4-12(7-13)20(11)14-5-2-10(8-19-14)15(16,17)18/h2-3,5,8,12-13H,4,6-7H2,1H3/t12-,13+/m0/s1.
What are the key properties of [(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate?
[(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate has a molecular weight of 312.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]oct-1(7)-en-3-yl] acetate is sourced from PubChem (CID 163869138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).