[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate

C29H33N2O3+ — CID 10208972

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C29H33N2O3/c32-29(30(26-12-6-2-7-13-26)22-24-10-4-1-5-11-24)34-28-23-31(18-16-25(28)17-19-31)20-21-33-27-14-8-3-9-15-27/h1-15,25,28H,16-23H2/q+1/t25?,28-,31?/m0/s1
InChIKeyRKAJVTVMICVPJE-GPQFNORQSA-N
MW457.59 g/mol
LogP5.52
Rot. Bonds8

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate (PubChem CID 10208972) has the molecular formula C29H33N2O3+ and a molecular weight of 457.59 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
PubChem CID10208972
Molecular FormulaC29H33N2O3+
Molecular Weight457.59 g/mol
Exact Mass457.25
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C29H33N2O3/c32-29(30(26-12-6-2-7-13-26)22-24-10-4-1-5-11-24)34-28-23-31(18-16-25(28)17-19-31)20-21-33-27-14-8-3-9-15-27/h1-15,25,28H,16-23H2/q+1/t25?,28-,31?/m0/s1
InChIKeyRKAJVTVMICVPJE-GPQFNORQSA-N
XLogP5.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.52
H-Bond Donors ≤ 50
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 [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate (CID 10208972) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate is O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
The InChIKey is RKAJVTVMICVPJE-GPQFNORQSA-N. The full InChI is InChI=1S/C29H33N2O3/c32-29(30(26-12-6-2-7-13-26)22-24-10-4-1-5-11-24)34-28-23-31(18-16-25(28)17-19-31)20-21-33-27-14-8-3-9-15-27/h1-15,25,28H,16-23H2/q+1/t25?,28-,31?/m0/s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate has a molecular weight of 457.59 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate is sourced from PubChem (CID 10208972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).