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

C22H22FNO3 — CID 171950915

IUPACbenzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1cccc(F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H22FNO3/c23-18-8-4-7-16(11-18)21(25)17-12-19-9-10-20(13-17)24(19)22(26)27-14-15-5-2-1-3-6-15/h1-8,11,17,19-20H,9-10,12-14H2
InChIKeyBTIWCIUYFXQYPW-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.59
Rot. Bonds4

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

benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171950915) has the molecular formula C22H22FNO3 and a molecular weight of 367.42 g/mol. Its IUPAC name is benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171950915
Molecular FormulaC22H22FNO3
Molecular Weight367.42 g/mol
Exact Mass367.16
IUPAC Namebenzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1cccc(F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C22H22FNO3/c23-18-8-4-7-16(11-18)21(25)17-12-19-9-10-20(13-17)24(19)22(26)27-14-15-5-2-1-3-6-15/h1-8,11,17,19-20H,9-10,12-14H2
InChIKeyBTIWCIUYFXQYPW-UHFFFAOYSA-N
XLogP4.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941488
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-[3-(dimethylamino)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171946462
benzyl 3-(3-trimethylsilylbenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941339
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948275
benzyl 3-(3-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946673
benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944493
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 7-(3-fluoro-5-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944919
benzyl 3-[(3-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 90117399
benzyl 7-[3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941508

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171950915) is benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(c1cccc(F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is BTIWCIUYFXQYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO3/c23-18-8-4-7-16(11-18)21(25)17-12-19-9-10-20(13-17)24(19)22(26)27-14-15-5-2-1-3-6-15/h1-8,11,17,19-20H,9-10,12-14H2.
What are the key properties of benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171950915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).