[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate

C30H32F3N2O2+ — CID 11721270

IUPAC[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)cc1F)c1ccccc1
InChIInChI=1S/C30H32F3N2O2/c31-26-19-28(33)27(32)18-24(26)20-34(25-11-5-2-6-12-25)30(36)37-29-21-35(16-13-23(29)14-17-35)15-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,18-19,23,29H,7,10,13-17,20-21H2/q+1/t23?,29-,35?/m0/s1
InChIKeyJWZKAZQLBDSXDR-VOTUQHNOSA-N
MW509.59 g/mol
LogP6.49
Rot. Bonds8

About [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 11721270) has the molecular formula C30H32F3N2O2+ and a molecular weight of 509.59 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate
PubChem CID11721270
Molecular FormulaC30H32F3N2O2+
Molecular Weight509.59 g/mol
Exact Mass509.24
IUPAC Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESO=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)cc1F)c1ccccc1
InChIInChI=1S/C30H32F3N2O2/c31-26-19-28(33)27(32)18-24(26)20-34(25-11-5-2-6-12-25)30(36)37-29-21-35(16-13-23(29)14-17-35)15-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,18-19,23,29H,7,10,13-17,20-21H2/q+1/t23?,29-,35?/m0/s1
InChIKeyJWZKAZQLBDSXDR-VOTUQHNOSA-N
XLogP6.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
CID 69276392
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide
CID 159095905
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide
CID 157226460
[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
CID 18456722
[(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] N-phenyl-N-(2-phenylethyl)carbamate;2,2,2-trifluoroacetate
CID 10210443
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-methylphenyl)carbamate
CID 69274738
[(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide
CID 160870458
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate
CID 69277352
[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-fluorophenyl)-N-[(3,4,5-trifluorophenyl)methyl]carbamate
CID 69276200
[(3R)-1-[2-(2,5-dimethoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide
CID 160935086
[(3R)-1-(cyclopropylmethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(3,4-difluorophenyl)methyl]-N-(3-fluorophenyl)carbamate
CID 69275791

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate (CID 11721270) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate is O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1cc(F)c(F)cc1F)c1ccccc1.
What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is JWZKAZQLBDSXDR-VOTUQHNOSA-N. The full InChI is InChI=1S/C30H32F3N2O2/c31-26-19-28(33)27(32)18-24(26)20-34(25-11-5-2-6-12-25)30(36)37-29-21-35(16-13-23(29)14-17-35)15-7-10-22-8-3-1-4-9-22/h1-6,8-9,11-12,18-19,23,29H,7,10,13-17,20-21H2/q+1/t23?,29-,35?/m0/s1.
What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 509.59 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 11721270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).