[(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate

C23H23F3NO3+ — CID 90724014

IUPAC[(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate
SMILESC[N+]1(C)C2CC(OC(=O)C(F)(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@H]1OC21
InChIInChI=1S/C23H23F3NO3/c1-27(2)18-11-17(12-19(27)21-20(18)30-21)29-22(28)23(26,13-3-7-15(24)8-4-13)14-5-9-16(25)10-6-14/h3-10,17-21H,11-12H2,1-2H3/q+1/t17?,18?,19?,20-,21?/m1/s1
InChIKeyLVNLZBSUIMNPGA-DIGXMAGLSA-N
MW418.44 g/mol
LogP3.48
Rot. Bonds4

About [(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate

[(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate (PubChem CID 90724014) has the molecular formula C23H23F3NO3+ and a molecular weight of 418.44 g/mol. Its IUPAC name is [(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate.

Molecular Properties

Compound Name[(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate
PubChem CID90724014
Molecular FormulaC23H23F3NO3+
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name[(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate
SMILESC[N+]1(C)C2CC(OC(=O)C(F)(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@H]1OC21
InChIInChI=1S/C23H23F3NO3/c1-27(2)18-11-17(12-19(27)21-20(18)30-21)29-22(28)23(26,13-3-7-15(24)8-4-13)14-5-9-16(25)10-6-14/h3-10,17-21H,11-12H2,1-2H3/q+1/t17?,18?,19?,20-,21?/m1/s1
InChIKeyLVNLZBSUIMNPGA-DIGXMAGLSA-N
XLogP3.48
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3,5-difluorophenyl)-2-hydroxyacetate
CID 90753505
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 20756876
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 59113548
[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 10152252
[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]acetate;methane;bromide
CID 158849145
[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 90896505
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
CID 11960596
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
CID 126970187

Frequently Asked Questions

What is the IUPAC name of [(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate?
The IUPAC name of [(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate (CID 90724014) is [(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate.
What is the SMILES notation for [(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate?
The canonical SMILES for [(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate is C[N+]1(C)C2CC(OC(=O)C(F)(c3ccc(F)cc3)c3ccc(F)cc3)CC1[C@H]1OC21.
What is the InChIKey of [(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate?
The InChIKey is LVNLZBSUIMNPGA-DIGXMAGLSA-N. The full InChI is InChI=1S/C23H23F3NO3/c1-27(2)18-11-17(12-19(27)21-20(18)30-21)29-22(28)23(26,13-3-7-15(24)8-4-13)14-5-9-16(25)10-6-14/h3-10,17-21H,11-12H2,1-2H3/q+1/t17?,18?,19?,20-,21?/m1/s1.
What are the key properties of [(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate?
[(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate has a molecular weight of 418.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-fluoro-2,2-bis(4-fluorophenyl)acetate is sourced from PubChem (CID 90724014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).