benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H22F3NO3 — CID 171948275

IUPACbenzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cc(F)c(F)c(F)c1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H22F3NO3/c24-19-11-16(12-20(25)21(19)26)22(28)15-9-17-7-4-8-18(10-15)27(17)23(29)30-13-14-5-2-1-3-6-14/h1-3,5-6,11-12,15,17-18H,4,7-10,13H2
InChIKeyWCGZKVNJUXSZIL-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.26
Rot. Bonds4

About benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171948275) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171948275
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Namebenzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(c1cc(F)c(F)c(F)c1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H22F3NO3/c24-19-11-16(12-20(25)21(19)26)22(28)15-9-17-7-4-8-18(10-15)27(17)23(29)30-13-14-5-2-1-3-6-14/h1-3,5-6,11-12,15,17-18H,4,7-10,13H2
InChIKeyWCGZKVNJUXSZIL-UHFFFAOYSA-N
XLogP5.26
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 ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(2,3,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948324
benzyl 3-(3,4-difluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171944290
benzyl 3-(3,5-dimethylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944764
benzyl 3-(2-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950949
benzyl 3-(3-cyano-5-fluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946673
benzyl 3-(2,5-difluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944420
benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940062
benzyl 3-(3-fluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171950915
benzyl 3-(4-phenylmethoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939139
benzyl 3-(4-fluoronaphthalene-1-carbonyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949024
benzyl 3-(4-ethynylbenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944666
benzyl 3-[4-(cyanomethyl)-2-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940012

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171948275) is benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(c1cc(F)c(F)c(F)c1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is WCGZKVNJUXSZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c24-19-11-16(12-20(25)21(19)26)22(28)15-9-17-7-4-8-18(10-15)27(17)23(29)30-13-14-5-2-1-3-6-14/h1-3,5-6,11-12,15,17-18H,4,7-10,13H2.
What are the key properties of benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(3,4,5-trifluorobenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171948275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).