[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide

C24H28BrNO3 — CID 11583398

IUPAC[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
SMILESCC(C(=O)OC1CC2C3O[C@H]3[C@H](C1)[N+]2(C)C)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H28NO3.BrH/c1-24(16-10-6-4-7-11-16,17-12-8-5-9-13-17)23(26)27-18-14-19-21-22(28-21)20(15-18)25(19,2)3;/h4-13,18-22H,14-15H2,1-3H3;1H/q+1;/p-1/t18?,19-,20?,21-,22?;/m0./s1
InChIKeyFGZRLWDYYBECKA-PTBTZKMRSA-M
MW458.40 g/mol
LogP0.30
Rot. Bonds4

About [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide

[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide (PubChem CID 11583398) has the molecular formula C24H28BrNO3 and a molecular weight of 458.40 g/mol. Its IUPAC name is [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide.

Molecular Properties

Compound Name[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
PubChem CID11583398
Molecular FormulaC24H28BrNO3
Molecular Weight458.40 g/mol
Exact Mass457.13
IUPAC Name[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
SMILESCC(C(=O)OC1CC2C3O[C@H]3[C@H](C1)[N+]2(C)C)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C24H28NO3.BrH/c1-24(16-10-6-4-7-11-16,17-12-8-5-9-13-17)23(26)27-18-14-19-21-22(28-21)20(15-18)25(19,2)3;/h4-13,18-22H,14-15H2,1-3H3;1H/q+1;/p-1/t18?,19-,20?,21-,22?;/m0./s1
InChIKeyFGZRLWDYYBECKA-PTBTZKMRSA-M
XLogP0.30
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 50.30
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

[(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
[(4S,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate
CID 90850483
(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate
CID 163983067
[(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
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(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
1-[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]-3,3-diphenylbutan-2-one
CID 91553607
[(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
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide?
The IUPAC name of [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide (CID 11583398) is [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide.
What is the SMILES notation for [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide?
The canonical SMILES for [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide is CC(C(=O)OC1CC2C3O[C@H]3[C@H](C1)[N+]2(C)C)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide?
The InChIKey is FGZRLWDYYBECKA-PTBTZKMRSA-M. The full InChI is InChI=1S/C24H28NO3.BrH/c1-24(16-10-6-4-7-11-16,17-12-8-5-9-13-17)23(26)27-18-14-19-21-22(28-21)20(15-18)25(19,2)3;/h4-13,18-22H,14-15H2,1-3H3;1H/q+1;/p-1/t18?,19-,20?,21-,22?;/m0./s1.
What are the key properties of [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide?
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide has a molecular weight of 458.40 g/mol, XLogP of 0.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide is sourced from PubChem (CID 11583398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).