(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate

C24H26F2NO4+ — CID 20756876

IUPAC(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
SMILESCC[N+]1(C)C2CC(OC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC1C1OC12
InChIInChI=1S/C24H26F2NO4/c1-3-27(2)19-12-18(13-20(27)22-21(19)31-22)30-23(28)24(29,14-4-8-16(25)9-5-14)15-6-10-17(26)11-7-15/h4-11,18-22,29H,3,12-13H2,1-2H3/q+1
InChIKeyWRLFMULMVRNFGW-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.89
Rot. Bonds5

About (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate

(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate (PubChem CID 20756876) has the molecular formula C24H26F2NO4+ and a molecular weight of 430.47 g/mol. Its IUPAC name is (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
PubChem CID20756876
Molecular FormulaC24H26F2NO4+
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
SMILESCC[N+]1(C)C2CC(OC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC1C1OC12
InChIInChI=1S/C24H26F2NO4/c1-3-27(2)19-12-18(13-20(27)22-21(19)31-22)30-23(28)24(29,14-4-8-16(25)9-5-14)15-6-10-17(26)11-7-15/h4-11,18-22,29H,3,12-13H2,1-2H3/q+1
InChIKeyWRLFMULMVRNFGW-UHFFFAOYSA-N
XLogP2.89
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.89
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-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)-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
[(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
[(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
[(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-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate
CID 163983067
[8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 6917780
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 25097640

Frequently Asked Questions

What is the IUPAC name of (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The IUPAC name of (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) is (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate.
What is the SMILES notation for (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The canonical SMILES for (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate is CC[N+]1(C)C2CC(OC(=O)C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC1C1OC12.
What is the InChIKey of (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
The InChIKey is WRLFMULMVRNFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2NO4/c1-3-27(2)19-12-18(13-20(27)22-21(19)31-22)30-23(28)24(29,14-4-8-16(25)9-5-14)15-6-10-17(26)11-7-15/h4-11,18-22,29H,3,12-13H2,1-2H3/q+1.
What are the key properties of (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate?
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate has a molecular weight of 430.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-bis(4-fluorophenyl)-2-hydroxyacetate is sourced from PubChem (CID 20756876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).