bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate

C24H26F2NO3+ — CID 89117993

IUPACbis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate
SMILESCC(=O)C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2
InChIInChI=1S/C24H26F2NO3/c1-16(28)14-27-10-8-17(9-11-27)22(15-27)24(29)30-23(18-4-2-6-20(25)12-18)19-5-3-7-21(26)13-19/h2-7,12-13,17,22-23H,8-11,14-15H2,1H3/q+1
InChIKeyUTIGDVSSOQHPGY-UHFFFAOYSA-N
MW414.47 g/mol
LogP4.04
Rot. Bonds6

About bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate

bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 89117993) has the molecular formula C24H26F2NO3+ and a molecular weight of 414.47 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Namebis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate
PubChem CID89117993
Molecular FormulaC24H26F2NO3+
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Namebis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate
SMILESCC(=O)C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2
InChIInChI=1S/C24H26F2NO3/c1-16(28)14-27-10-8-17(9-11-27)22(15-27)24(29)30-23(18-4-2-6-20(25)12-18)19-5-3-7-21(26)13-19/h2-7,12-13,17,22-23H,8-11,14-15H2,1H3/q+1
InChIKeyUTIGDVSSOQHPGY-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.04
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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Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate (CID 89117993) is bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate is CC(=O)C[N+]12CCC(CC1)C(C(=O)OC(c1cccc(F)c1)c1cccc(F)c1)C2.
What is the InChIKey of bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is UTIGDVSSOQHPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2NO3/c1-16(28)14-27-10-8-17(9-11-27)22(15-27)24(29)30-23(18-4-2-6-20(25)12-18)19-5-3-7-21(26)13-19/h2-7,12-13,17,22-23H,8-11,14-15H2,1H3/q+1.
What are the key properties of bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate?
bis(3-fluorophenyl)methyl 1-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 4.04, 6 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-(2-oxopropyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 89117993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).