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

C23H22F3NO3 — CID 171941488

IUPACbenzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1cccc(C(F)(F)F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)18-8-4-7-16(11-18)21(28)17-12-19-9-10-20(13-17)27(19)22(29)30-14-15-5-2-1-3-6-15/h1-8,11,17,19-20H,9-10,12-14H2
InChIKeyDQXMOFOLACXIND-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.47
Rot. Bonds4

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

benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171941488) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171941488
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Namebenzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESO=C(c1cccc(C(F)(F)F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H22F3NO3/c24-23(25,26)18-8-4-7-16(11-18)21(28)17-12-19-9-10-20(13-17)27(19)22(29)30-14-15-5-2-1-3-6-15/h1-8,11,17,19-20H,9-10,12-14H2
InChIKeyDQXMOFOLACXIND-UHFFFAOYSA-N
XLogP5.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 7-[3-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941508
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
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-cyanobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943758
benzyl 7-[3-(trifluoromethoxy)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949233
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
benzyl 3-[2-[3-fluoro-5-(trifluoromethyl)phenyl]acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942924
benzyl 3-[2-(trifluoromethyl)pyrimidine-5-carbonyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940386
benzyl 3-(3-ethenylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944493
benzyl 3-[2-methoxy-5-(trifluoromethyl)pyridine-3-carbonyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171942349

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171941488) is benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is O=C(c1cccc(C(F)(F)F)c1)C1CC2CCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is DQXMOFOLACXIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c24-23(25,26)18-8-4-7-16(11-18)21(28)17-12-19-9-10-20(13-17)27(19)22(29)30-14-15-5-2-1-3-6-15/h1-8,11,17,19-20H,9-10,12-14H2.
What are the key properties of benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171941488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).