[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate

C29H30FN2O3+ — CID 87763766

IUPAC[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1ccc(F)cc1)c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C29H30FN2O3/c30-25-13-11-22(12-14-25)19-31(26-9-5-2-6-10-26)29(34)35-28-21-32(17-15-24(28)16-18-32)20-27(33)23-7-3-1-4-8-23/h1-14,24,28H,15-21H2/q+1/t24?,28-,32?/m0/s1
InChIKeyYUJUOANBDZSVCS-JUEZVXFGSA-N
MW473.57 g/mol
LogP5.46
Rot. Bonds7

About [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate

[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate (PubChem CID 87763766) has the molecular formula C29H30FN2O3+ and a molecular weight of 473.57 g/mol. Its IUPAC name is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate.

Molecular Properties

Compound Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate
PubChem CID87763766
Molecular FormulaC29H30FN2O3+
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1ccc(F)cc1)c1ccccc1)C2)c1ccccc1
InChIInChI=1S/C29H30FN2O3/c30-25-13-11-22(12-14-25)19-31(26-9-5-2-6-10-26)29(34)35-28-21-32(17-15-24(28)16-18-32)20-27(33)23-7-3-1-4-8-23/h1-14,24,28H,15-21H2/q+1/t24?,28-,32?/m0/s1
InChIKeyYUJUOANBDZSVCS-JUEZVXFGSA-N
XLogP5.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.46
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-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate?
The IUPAC name of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate (CID 87763766) is [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate.
What is the SMILES notation for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate?
The canonical SMILES for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)N(Cc1ccc(F)cc1)c1ccccc1)C2)c1ccccc1.
What is the InChIKey of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate?
The InChIKey is YUJUOANBDZSVCS-JUEZVXFGSA-N. The full InChI is InChI=1S/C29H30FN2O3/c30-25-13-11-22(12-14-25)19-31(26-9-5-2-6-10-26)29(34)35-28-21-32(17-15-24(28)16-18-32)20-27(33)23-7-3-1-4-8-23/h1-14,24,28H,15-21H2/q+1/t24?,28-,32?/m0/s1.
What are the key properties of [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate?
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate has a molecular weight of 473.57 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate is sourced from PubChem (CID 87763766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).