[(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate

C25H26F2NO3+ — CID 163595454

IUPAC[(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
SMILESC[N+]1(C)C2C[C@H](OC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC1C13CC1C23
InChIInChI=1S/C25H26F2NO3/c1-28(2)20-11-18(12-21(28)24-13-19(24)22(20)24)31-23(29)25(30,14-3-7-16(26)8-4-14)15-5-9-17(27)10-6-15/h3-10,18-22,30H,11-13H2,1-2H3/q+1/t18-,19?,20?,21?,22?,24?/m0/s1
InChIKeyGTAXMKRRMUGVGU-BTABBWLSSA-N
MW426.48 g/mol
LogP3.37
Rot. Bonds4

About [(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate

[(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate (PubChem CID 163595454) has the molecular formula C25H26F2NO3+ and a molecular weight of 426.48 g/mol. Its IUPAC name is [(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name[(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
PubChem CID163595454
Molecular FormulaC25H26F2NO3+
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name[(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
SMILESC[N+]1(C)C2C[C@H](OC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC1C13CC1C23
InChIInChI=1S/C25H26F2NO3/c1-28(2)20-11-18(12-21(28)24-13-19(24)22(20)24)31-23(29)25(30,14-3-7-16(26)8-4-14)15-5-9-17(27)10-6-15/h3-10,18-22,30H,11-13H2,1-2H3/q+1/t18-,19?,20?,21?,22?,24?/m0/s1
InChIKeyGTAXMKRRMUGVGU-BTABBWLSSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
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

[(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
(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-hydroxy-2,2-diphenylacetate
CID 59113550
[(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
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
[(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
(1-methylcyclopropyl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 150729585
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
CID 20756858

Frequently Asked Questions

What is the IUPAC name of [(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The IUPAC name of [(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) is [(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate.
What is the SMILES notation for [(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The canonical SMILES for [(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate is C[N+]1(C)C2C[C@H](OC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC1C13CC1C23.
What is the InChIKey of [(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The InChIKey is GTAXMKRRMUGVGU-BTABBWLSSA-N. The full InChI is InChI=1S/C25H26F2NO3/c1-28(2)20-11-18(12-21(28)24-13-19(24)22(20)24)31-23(29)25(30,14-3-7-16(26)8-4-14)15-5-9-17(27)10-6-15/h3-10,18-22,30H,11-13H2,1-2H3/q+1/t18-,19?,20?,21?,22?,24?/m0/s1.
What are the key properties of [(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
[(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate has a molecular weight of 426.48 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 [(8S)-10,10-dimethyl-10-azoniatetracyclo[4.3.1.02,4.02,5]decan-8-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 163595454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).