[5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate

C12H13F3N2O3S — CID 57340442

IUPAC[5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc([C@H]2CC3CCC2N3)cn1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)21(18,19)20-11-4-1-7(6-16-11)9-5-8-2-3-10(9)17-8/h1,4,6,8-10,17H,2-3,5H2/t8?,9-,10?/m1/s1
InChIKeyJDEMFMNDJDGFRE-HWOCKDDLSA-N
MW322.31 g/mol
LogP1.92
Rot. Bonds3

About [5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate

[5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate (PubChem CID 57340442) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is [5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate
PubChem CID57340442
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name[5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc([C@H]2CC3CCC2N3)cn1)C(F)(F)F
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)21(18,19)20-11-4-1-7(6-16-11)9-5-8-2-3-10(9)17-8/h1,4,6,8-10,17H,2-3,5H2/t8?,9-,10?/m1/s1
InChIKeyJDEMFMNDJDGFRE-HWOCKDDLSA-N
XLogP1.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
The IUPAC name of [5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate (CID 57340442) is [5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc([C@H]2CC3CCC2N3)cn1)C(F)(F)F.
What is the InChIKey of [5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
The InChIKey is JDEMFMNDJDGFRE-HWOCKDDLSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)21(18,19)20-11-4-1-7(6-16-11)9-5-8-2-3-10(9)17-8/h1,4,6,8-10,17H,2-3,5H2/t8?,9-,10?/m1/s1.
What are the key properties of [5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate?
[5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate has a molecular weight of 322.31 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R)-7-azabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 57340442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).