bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate

C27H26F2NO4S+ — CID 44816997

IUPACbis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
SMILESO=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)O[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2
InChIInChI=1S/C27H26F2NO4S/c28-21-7-3-19(4-8-21)26(20-5-9-22(29)10-6-20)34-27(32)33-24-17-30(13-11-18(24)12-14-30)16-23(31)25-2-1-15-35-25/h1-10,15,18,24,26H,11-14,16-17H2/q+1/t18?,24-,30?/m0/s1
InChIKeyCAYZPYXQCKBKNE-DPXQPOCBSA-N
MW498.57 g/mol
LogP5.76
Rot. Bonds7

About bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate

bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate (PubChem CID 44816997) has the molecular formula C27H26F2NO4S+ and a molecular weight of 498.57 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
PubChem CID44816997
Molecular FormulaC27H26F2NO4S+
Molecular Weight498.57 g/mol
Exact Mass498.15
IUPAC Namebis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
SMILESO=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)O[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2
InChIInChI=1S/C27H26F2NO4S/c28-21-7-3-19(4-8-21)26(20-5-9-22(29)10-6-20)34-27(32)33-24-17-30(13-11-18(24)12-14-30)16-23(31)25-2-1-15-35-25/h1-10,15,18,24,26H,11-14,16-17H2/q+1/t18?,24-,30?/m0/s1
InChIKeyCAYZPYXQCKBKNE-DPXQPOCBSA-N
XLogP5.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride
CID 44816486
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-(3-fluorophenyl)-2-(4-fluorophenyl)propanoate
CID 91429609
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-(3-fluorophenyl)acetate
CID 75217995
9H-fluoren-9-yl [1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
CID 75076046
[(2-fluorophenyl)-(4-fluorophenyl)methyl] N-[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]carbamate
CID 123574343
N-[(4-fluorophenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;chloride
CID 87462667
[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 3-cyclohexyl-2-phenylpropanoate
CID 91286965
[phenyl-[4-(trifluoromethyl)phenyl]methyl] 2-[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl]acetate
CID 158780962
[(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-anilino-3-phenylpropanoate chloride
CID 46841671
[(2-chlorophenyl)-(4-chlorophenyl)methyl] 1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octane-3-carboxylate;2,2,2-trifluoroacetate
CID 142717819
bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
CID 66627963
N-[(4-methylphenyl)methyl]aniline;[1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] acetate;formate
CID 87463017

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The IUPAC name of bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate (CID 44816997) is bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate.
What is the SMILES notation for bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The canonical SMILES for bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate is O=C(OC(c1ccc(F)cc1)c1ccc(F)cc1)O[C@H]1C[N+]2(CC(=O)c3cccs3)CCC1CC2.
What is the InChIKey of bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The InChIKey is CAYZPYXQCKBKNE-DPXQPOCBSA-N. The full InChI is InChI=1S/C27H26F2NO4S/c28-21-7-3-19(4-8-21)26(20-5-9-22(29)10-6-20)34-27(32)33-24-17-30(13-11-18(24)12-14-30)16-23(31)25-2-1-15-35-25/h1-10,15,18,24,26H,11-14,16-17H2/q+1/t18?,24-,30?/m0/s1.
What are the key properties of bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate has a molecular weight of 498.57 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate is sourced from PubChem (CID 44816997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).