[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate

C24H26F2NO3+ — CID 59113548

IUPAC[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
SMILESC[N+]1(C)C2CC(OC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]1[C@@H]1CC21
InChIInChI=1S/C24H26F2NO3/c1-27(2)21-11-18(12-22(27)20-13-19(20)21)30-23(28)24(29,14-3-7-16(25)8-4-14)15-5-9-17(26)10-6-15/h3-10,18-22,29H,11-13H2,1-2H3/q+1/t18?,19-,20?,21+,22?/m1/s1
InChIKeyYSLYRHBVRJBIPY-VYFNKOTESA-N
MW414.47 g/mol
LogP3.37
Rot. Bonds4

About [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate

[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate (PubChem CID 59113548) has the molecular formula C24H26F2NO3+ and a molecular weight of 414.47 g/mol. Its IUPAC name is [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
PubChem CID59113548
Molecular FormulaC24H26F2NO3+
Molecular Weight414.47 g/mol
Exact Mass414.19
IUPAC Name[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
SMILESC[N+]1(C)C2CC(OC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]1[C@@H]1CC21
InChIInChI=1S/C24H26F2NO3/c1-27(2)21-11-18(12-22(27)20-13-19(20)21)30-23(28)24(29,14-3-7-16(25)8-4-14)15-5-9-17(26)10-6-15/h3-10,18-22,29H,11-13H2,1-2H3/q+1/t18?,19-,20?,21+,22?/m1/s1
InChIKeyYSLYRHBVRJBIPY-VYFNKOTESA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 163595454
(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-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3,5-difluorophenyl)-2-hydroxyacetate
CID 90753505
[(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
[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate
CID 90850483
[(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)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 160712901
[(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
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 20756863

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The IUPAC name of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate (CID 59113548) is [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate.
What is the SMILES notation for [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The canonical SMILES for [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate is C[N+]1(C)C2CC(OC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)C[C@H]1[C@@H]1CC21.
What is the InChIKey of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The InChIKey is YSLYRHBVRJBIPY-VYFNKOTESA-N. The full InChI is InChI=1S/C24H26F2NO3/c1-27(2)21-11-18(12-22(27)20-13-19(20)21)30-23(28)24(29,14-3-7-16(25)8-4-14)15-5-9-17(26)10-6-15/h3-10,18-22,29H,11-13H2,1-2H3/q+1/t18?,19-,20?,21+,22?/m1/s1.
What are the key properties of [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate has a molecular weight of 414.47 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 59113548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).