benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate

C22H22FNO2 — CID 90117399

IUPACbenzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1CC(=Cc1cccc(F)c1)C2
InChIInChI=1S/C22H22FNO2/c23-19-8-4-7-17(12-19)11-18-13-20-9-10-21(14-18)24(20)22(25)26-15-16-5-2-1-3-6-16/h1-8,11-12,20-21H,9-10,13-15H2
InChIKeyAXZDTXYEUXHENE-UHFFFAOYSA-N
MW351.42 g/mol
LogP5.17
Rot. Bonds3

About benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate

benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 90117399) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID90117399
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Namebenzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCC1CC(=Cc1cccc(F)c1)C2
InChIInChI=1S/C22H22FNO2/c23-19-8-4-7-17(12-19)11-18-13-20-9-10-21(14-18)24(20)22(25)26-15-16-5-2-1-3-6-16/h1-8,11-12,20-21H,9-10,13-15H2
InChIKeyAXZDTXYEUXHENE-UHFFFAOYSA-N
XLogP5.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-[2-(3-fluorophenyl)ethyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962419
benzyl 3-(4-fluoro-2-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959258
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
difluoromethyl 3-benzylidene-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146161420
benzyl 3-[2-(2,3-difluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171947550
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 3-(2,5-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171969728
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-(bromomethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937053
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 90117399) is benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(OCc1ccccc1)N1C2CCC1CC(=Cc1cccc(F)c1)C2.
What is the InChIKey of benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AXZDTXYEUXHENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO2/c23-19-8-4-7-17(12-19)11-18-13-20-9-10-21(14-18)24(20)22(25)26-15-16-5-2-1-3-6-16/h1-8,11-12,20-21H,9-10,13-15H2.
What are the key properties of benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 351.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 90117399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).