[(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

C23H22F4NO4+ — CID 90753505

IUPAC[(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
SMILESC[N+]1(C)C2CC(OC(=O)C(O)(c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)C[C@H]1[C@H]1OC21
InChIInChI=1S/C23H22F4NO4/c1-28(2)18-9-17(10-19(28)21-20(18)32-21)31-22(29)23(30,11-3-13(24)7-14(25)4-11)12-5-15(26)8-16(27)6-12/h3-8,17-21,30H,9-10H2,1-2H3/q+1/t17?,18-,19?,20+,21?/m0/s1
InChIKeyZSLNEKIAAMSGCU-FTTSTGDASA-N
MW452.42 g/mol
LogP2.78
Rot. Bonds4

About [(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

[(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 (PubChem CID 90753505) has the molecular formula C23H22F4NO4+ and a molecular weight of 452.42 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID90753505
Molecular FormulaC23H22F4NO4+
Molecular Weight452.42 g/mol
Exact Mass452.15
IUPAC Name[(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
SMILESC[N+]1(C)C2CC(OC(=O)C(O)(c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)C[C@H]1[C@H]1OC21
InChIInChI=1S/C23H22F4NO4/c1-28(2)18-9-17(10-19(28)21-20(18)32-21)31-22(29)23(30,11-3-13(24)7-14(25)4-11)12-5-15(26)8-16(27)6-12/h3-8,17-21,30H,9-10H2,1-2H3/q+1/t17?,18-,19?,20+,21?/m0/s1
InChIKeyZSLNEKIAAMSGCU-FTTSTGDASA-N
XLogP2.78
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.42
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 90896505
[(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)-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
(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
[(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
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
[(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
[(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
[(4R,7R)-4-[2,2-bis(3,5-difluorophenyl)-2-hydroxyacetyl]oxy-8-oxabicyclo[5.1.0]octan-2-yl]-trimethylazanium
CID 89108400
dihydrogen phosphate;(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11443204

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[N+]1(C)C2CC(OC(=O)C(O)(c3cc(F)cc(F)c3)c3cc(F)cc(F)c3)C[C@H]1[C@H]1OC21.
What is the InChIKey of [(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?
The InChIKey is ZSLNEKIAAMSGCU-FTTSTGDASA-N. The full InChI is InChI=1S/C23H22F4NO4/c1-28(2)18-9-17(10-19(28)21-20(18)32-21)31-22(29)23(30,11-3-13(24)7-14(25)4-11)12-5-15(26)8-16(27)6-12/h3-8,17-21,30H,9-10H2,1-2H3/q+1/t17?,18-,19?,20+,21?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 452.42 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 90753505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).