[(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

C24H29BrFNO3 — CID 656602

IUPAC[(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
SMILESC[N+]1(CCF)[C@@H]2CC[C@H]1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C24H29FNO3.BrH/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,20-22,28H,12-17H2,1H3;1H/q+1;/p-1/t20-,21+,22?,26?;
InChIKeyFNUZASGZEHGWQM-QCERWEEGSA-M
MW478.40 g/mol
LogP0.58
Rot. Bonds6

About [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide

[(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (PubChem CID 656602) has the molecular formula C24H29BrFNO3 and a molecular weight of 478.40 g/mol. Its IUPAC name is [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.

Molecular Properties

Compound Name[(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
PubChem CID656602
Molecular FormulaC24H29BrFNO3
Molecular Weight478.40 g/mol
Exact Mass477.13
IUPAC Name[(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
SMILESC[N+]1(CCF)[C@@H]2CC[C@H]1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
InChIInChI=1S/C24H29FNO3.BrH/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,20-22,28H,12-17H2,1H3;1H/q+1;/p-1/t20-,21+,22?,26?;
InChIKeyFNUZASGZEHGWQM-QCERWEEGSA-M
XLogP0.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 50.58
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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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The IUPAC name of [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide (CID 656602) is [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide.
What is the SMILES notation for [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The canonical SMILES for [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is C[N+]1(CCF)[C@@H]2CC[C@H]1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-].
What is the InChIKey of [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
The InChIKey is FNUZASGZEHGWQM-QCERWEEGSA-M. The full InChI is InChI=1S/C24H29FNO3.BrH/c1-26(15-14-25)20-12-13-21(26)17-22(16-20)29-23(27)24(28,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,20-22,28H,12-17H2,1H3;1H/q+1;/p-1/t20-,21+,22?,26?;.
What are the key properties of [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide?
[(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide has a molecular weight of 478.40 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide is sourced from PubChem (CID 656602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).