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

C30H32F3N2O3+ — CID 54582845

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESCc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCOc4ccccc4)CCC2CC3)c1
InChIInChI=1S/C30H32F3N2O3/c1-21-6-5-7-24(16-21)34(19-23-17-27(32)28(33)18-26(23)31)30(36)38-29-20-35(12-10-22(29)11-13-35)14-15-37-25-8-3-2-4-9-25/h2-9,16-18,22,29H,10-15,19-20H2,1H3/q+1/t22?,29-,35?/m0/s1
InChIKeyGCRHFBFSDNBRFV-USTVPMLWSA-N
MW525.59 g/mol
LogP6.24
Rot. Bonds8

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

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate (PubChem CID 54582845) has the molecular formula C30H32F3N2O3+ and a molecular weight of 525.59 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
PubChem CID54582845
Molecular FormulaC30H32F3N2O3+
Molecular Weight525.59 g/mol
Exact Mass525.24
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
SMILESCc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCOc4ccccc4)CCC2CC3)c1
InChIInChI=1S/C30H32F3N2O3/c1-21-6-5-7-24(16-21)34(19-23-17-27(32)28(33)18-26(23)31)30(36)38-29-20-35(12-10-22(29)11-13-35)14-15-37-25-8-3-2-4-9-25/h2-9,16-18,22,29H,10-15,19-20H2,1H3/q+1/t22?,29-,35?/m0/s1
InChIKeyGCRHFBFSDNBRFV-USTVPMLWSA-N
XLogP6.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[(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
3-(4-methoxyphenyl)propyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-phenylcarbamate
CID 155511112
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
1-azabicyclo[2.2.2]octan-3-yl N-[2-(4-methoxyphenyl)ethyl]-N-phenylcarbamate
CID 155562285
2-(1-Benzylpiperidin-4-yl)ethyl 4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxylate
CID 135374959
4-Benzyl-2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzoxazine
CID 10718209

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate (CID 54582845) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate is Cc1cccc(N(Cc2cc(F)c(F)cc2F)C(=O)O[C@H]2C[N+]3(CCOc4ccccc4)CCC2CC3)c1.
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
The InChIKey is GCRHFBFSDNBRFV-USTVPMLWSA-N. The full InChI is InChI=1S/C30H32F3N2O3/c1-21-6-5-7-24(16-21)34(19-23-17-27(32)28(33)18-26(23)31)30(36)38-29-20-35(12-10-22(29)11-13-35)14-15-37-25-8-3-2-4-9-25/h2-9,16-18,22,29H,10-15,19-20H2,1H3/q+1/t22?,29-,35?/m0/s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate has a molecular weight of 525.59 g/mol, XLogP of 6.24, 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-methylphenyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate is sourced from PubChem (CID 54582845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).