methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

C13H15FN2O2 — CID 21188429

IUPACmethyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOC(=O)N1C2CCC1C(c1ccc(F)nc1)C2
InChIInChI=1S/C13H15FN2O2/c1-18-13(17)16-9-3-4-11(16)10(6-9)8-2-5-12(14)15-7-8/h2,5,7,9-11H,3-4,6H2,1H3
InChIKeyJGWPOKXGYGWBEQ-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.31
Rot. Bonds1

About methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate

methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 21188429) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID21188429
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Namemethyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCOC(=O)N1C2CCC1C(c1ccc(F)nc1)C2
InChIInChI=1S/C13H15FN2O2/c1-18-13(17)16-9-3-4-11(16)10(6-9)8-2-5-12(14)15-7-8/h2,5,7,9-11H,3-4,6H2,1H3
InChIKeyJGWPOKXGYGWBEQ-UHFFFAOYSA-N
XLogP2.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 21188429) is methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is COC(=O)N1C2CCC1C(c1ccc(F)nc1)C2.
What is the InChIKey of methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is JGWPOKXGYGWBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-18-13(17)16-9-3-4-11(16)10(6-9)8-2-5-12(14)15-7-8/h2,5,7,9-11H,3-4,6H2,1H3.
What are the key properties of methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate?
methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 21188429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).