bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate

C29H30F2NO4+ — CID 66627963

IUPACbis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
SMILESO=C(OC(c1cccc(F)c1)c1cccc(F)c1)OC1C[N+]2(CCOc3ccccc3)CCC1CC2
InChIInChI=1S/C29H30F2NO4/c30-24-8-4-6-22(18-24)28(23-7-5-9-25(31)19-23)36-29(33)35-27-20-32(14-12-21(27)13-15-32)16-17-34-26-10-2-1-3-11-26/h1-11,18-19,21,27-28H,12-17,20H2/q+1
InChIKeyNYXAHTPLZBZAGP-UHFFFAOYSA-N
MW494.56 g/mol
LogP5.90
Rot. Bonds8

About bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate

bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate (PubChem CID 66627963) has the molecular formula C29H30F2NO4+ and a molecular weight of 494.56 g/mol. Its IUPAC name is bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate.

Molecular Properties

Compound Namebis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
PubChem CID66627963
Molecular FormulaC29H30F2NO4+
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Namebis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate
SMILESO=C(OC(c1cccc(F)c1)c1cccc(F)c1)OC1C[N+]2(CCOc3ccccc3)CCC1CC2
InChIInChI=1S/C29H30F2NO4/c30-24-8-4-6-22(18-24)28(23-7-5-9-25(31)19-23)36-29(33)35-27-20-32(14-12-21(27)13-15-32)16-17-34-26-10-2-1-3-11-26/h1-11,18-19,21,27-28H,12-17,20H2/q+1
InChIKeyNYXAHTPLZBZAGP-UHFFFAOYSA-N
XLogP5.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 69276200
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] phosphanyl carbonate
CID 66827995
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
CID 69274735
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-amino-3-phenylpropanoate
CID 46841523
[1-[2-[3-(trifluoromethyl)phenoxy]ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 134272436
1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
CID 58035471
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
CID 58579951
bis(3-fluorophenyl)methyl 1-phenacyl-1-azoniabicyclo[2.2.2]octane-3-carboxylate
CID 86672937
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,3-diphenylpropanoate bromide
CID 10280880
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
benzhydryl [(3R)-1-(2-oxo-2-thiophen-2-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate chloride
CID 44816486
[1-[2-(3-iodophenoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 158399392

Frequently Asked Questions

What is the IUPAC name of bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The IUPAC name of bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate (CID 66627963) is bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate.
What is the SMILES notation for bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The canonical SMILES for bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate is O=C(OC(c1cccc(F)c1)c1cccc(F)c1)OC1C[N+]2(CCOc3ccccc3)CCC1CC2.
What is the InChIKey of bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
The InChIKey is NYXAHTPLZBZAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2NO4/c30-24-8-4-6-22(18-24)28(23-7-5-9-25(31)19-23)36-29(33)35-27-20-32(14-12-21(27)13-15-32)16-17-34-26-10-2-1-3-11-26/h1-11,18-19,21,27-28H,12-17,20H2/q+1.
What are the key properties of bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate?
bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate has a molecular weight of 494.56 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-fluorophenyl)methyl [1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] carbonate is sourced from PubChem (CID 66627963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).