bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate

C29H28F2NO3+ — CID 86672937

IUPACbis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccccc1
InChIInChI=1S/C29H28F2NO3/c30-24-10-4-8-22(16-24)28(23-9-5-11-25(31)17-23)35-29(34)26-18-32(14-12-20(26)13-15-32)19-27(33)21-6-2-1-3-7-21/h1-11,16-17,20,26,28H,12-15,18-19H2/q+1
InChIKeyXPPMIEGVQAMNQV-UHFFFAOYSA-N
MW476.54 g/mol
LogP5.34
Rot. Bonds7

About bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate

bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 86672937) has the molecular formula C29H28F2NO3+ and a molecular weight of 476.54 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namebis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate
PubChem CID86672937
Molecular FormulaC29H28F2NO3+
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Namebis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate
SMILESO=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccccc1
InChIInChI=1S/C29H28F2NO3/c30-24-10-4-8-22(16-24)28(23-9-5-11-25(31)17-23)35-29(34)26-18-32(14-12-20(26)13-15-32)19-27(33)21-6-2-1-3-7-21/h1-11,16-17,20,26,28H,12-15,18-19H2/q+1
InChIKeyXPPMIEGVQAMNQV-UHFFFAOYSA-N
XLogP5.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(3-fluorophenyl)methyl 1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
CID 89106368
bis(3-fluorophenyl)methyl 1-[2-(4-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
CID 89106478
bis(3-fluorophenyl)methyl 1-[2-(4-methoxyphenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
CID 89106330
bis(3-fluorophenyl)methyl 1-[2-(2-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate bromide
CID 70673754
bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate
CID 89106404
bis(3-fluorophenyl)methyl 1-[2-(1-benzothiophen-5-yl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octane-3-carboxylate;methane
CID 160555991
bis(3-fluorophenyl)methyl 2-[(3R)-1-[2-(4-chlorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
CID 158792276
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluorophenyl)-2-piperidin-1-ylacetate
CID 86688934
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylacetate bromide
CID 71616072
[(3R)-1-[2-(3-fluorophenyl)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate bromide
CID 87394408
bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
CID 66627963

Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate (CID 86672937) is bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate is O=C(C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2)c1ccccc1.
What is the InChIKey of bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is XPPMIEGVQAMNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2NO3/c30-24-10-4-8-22(16-24)28(23-9-5-11-25(31)17-23)35-29(34)26-18-32(14-12-20(26)13-15-32)19-27(33)21-6-2-1-3-7-21/h1-11,16-17,20,26,28H,12-15,18-19H2/q+1.
What are the key properties of bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 476.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 86672937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).