[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate

C29H31F2N2O3+ — CID 11570510

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C29H31F2N2O3/c30-24-7-4-6-22(18-24)20-32(26-9-5-8-25(31)19-26)29(34)36-28-21-33(14-12-23(28)13-15-33)16-17-35-27-10-2-1-3-11-27/h1-11,18-19,23,28H,12-17,20-21H2/q+1/t23?,28-,33?/m0/s1
InChIKeyNOZVXMJLWNBZBB-YIPDAYQMSA-N
MW493.57 g/mol
LogP5.80
Rot. Bonds8

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate (PubChem CID 11570510) has the molecular formula C29H31F2N2O3+ and a molecular weight of 493.57 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate
PubChem CID11570510
Molecular FormulaC29H31F2N2O3+
Molecular Weight493.57 g/mol
Exact Mass493.23
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate
SMILESO=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cccc(F)c1)c1cccc(F)c1
InChIInChI=1S/C29H31F2N2O3/c30-24-7-4-6-22(18-24)20-32(26-9-5-8-25(31)19-26)29(34)36-28-21-33(14-12-23(28)13-15-33)16-17-35-27-10-2-1-3-11-27/h1-11,18-19,23,28H,12-17,20-21H2/q+1/t23?,28-,33?/m0/s1
InChIKeyNOZVXMJLWNBZBB-YIPDAYQMSA-N
XLogP5.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide
CID 10164136
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide
CID 10208971
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate bromide
CID 54580864
(3R)-1-(2-phenoxyethyl)-3-[m-tolyl-(2,4,5-trifluorobenzyl)carbamoyloxy]-1-azoniabicyclo[2.2.2]octane bromide
CID 54582844
1-(4-Fluorophenyl)-4-{1-[(4-methylphenoxy)acetyl]-3-piperidinyl}piperazine
CID 24816897
3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155511112
(3-Morpholin-4-ylphenyl) 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 155511252
(4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155516095
3-(3-fluoro-4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155524478
2-(4-methoxyphenyl)ethyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155528419
(3-fluoro-4-methoxyphenyl)methyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155536739
(1-methylpiperidin-3-yl) N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate
CID 155549890

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate (CID 11570510) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate is O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)N(Cc1cccc(F)c1)c1cccc(F)c1.
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate?
The InChIKey is NOZVXMJLWNBZBB-YIPDAYQMSA-N. The full InChI is InChI=1S/C29H31F2N2O3/c30-24-7-4-6-22(18-24)20-32(26-9-5-8-25(31)19-26)29(34)36-28-21-33(14-12-23(28)13-15-33)16-17-35-27-10-2-1-3-11-27/h1-11,18-19,23,28H,12-17,20-21H2/q+1/t23?,28-,33?/m0/s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate has a molecular weight of 493.57 g/mol, XLogP of 5.80, 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-(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 11570510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).