tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C17H21FN2O2 — CID 20669027

IUPACtert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCC1=C(F)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FN2O2/c1-10-13-8-12(11-6-5-7-19-9-11)15(14(10)18)20(13)16(21)22-17(2,3)4/h5-7,9,12-13,15H,8H2,1-4H3
InChIKeyFGDJTEGPNCGAGP-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.80
Rot. Bonds1

About tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 20669027) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID20669027
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Nametert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCC1=C(F)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FN2O2/c1-10-13-8-12(11-6-5-7-19-9-11)15(14(10)18)20(13)16(21)22-17(2,3)4/h5-7,9,12-13,15H,8H2,1-4H3
InChIKeyFGDJTEGPNCGAGP-UHFFFAOYSA-N
XLogP3.80
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate with MolForge

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Related Compounds

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Ethyl 3-(pyridin-3-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 42602913
Ethyl 2-pyridin-3-ylpyrrolidine-1-carboxylate
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US11142526, Example 64
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QY4MK9Z55G
CID 155804622
(4S)-4-(3-fluorophenyl)-1-[(3-methyl-4-pyridinyl)methyl]pyrrolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 20669027) is tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is CC1=C(F)C2C(c3cccnc3)CC1N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is FGDJTEGPNCGAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-10-13-8-12(11-6-5-7-19-9-11)15(14(10)18)20(13)16(21)22-17(2,3)4/h5-7,9,12-13,15H,8H2,1-4H3.
What are the key properties of tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 304.37 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-2-methyl-5-pyridin-3-yl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 20669027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).