[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate

C22H27FN2O2S — CID 10386401

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate
SMILESCc1ccsc1CN(CCc1ccc(F)cc1)C(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C22H27FN2O2S/c1-16-9-13-28-21(16)15-25(12-6-17-2-4-19(23)5-3-17)22(26)27-20-14-24-10-7-18(20)8-11-24/h2-5,9,13,18,20H,6-8,10-12,14-15H2,1H3/t20-/m0/s1
InChIKeyIUIUVONRBVKRHR-FQEVSTJZSA-N
MW402.54 g/mol
LogP4.47
Rot. Bonds6

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate (PubChem CID 10386401) has the molecular formula C22H27FN2O2S and a molecular weight of 402.54 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate
PubChem CID10386401
Molecular FormulaC22H27FN2O2S
Molecular Weight402.54 g/mol
Exact Mass402.18
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate
SMILESCc1ccsc1CN(CCc1ccc(F)cc1)C(=O)O[C@H]1CN2CCC1CC2
InChIInChI=1S/C22H27FN2O2S/c1-16-9-13-28-21(16)15-25(12-6-17-2-4-19(23)5-3-17)22(26)27-20-14-24-10-7-18(20)8-11-24/h2-5,9,13,18,20H,6-8,10-12,14-15H2,1H3/t20-/m0/s1
InChIKeyIUIUVONRBVKRHR-FQEVSTJZSA-N
XLogP4.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-quinuclidin-3-yl phenyl(thiophen-3-ylmethyl)carbamate
CID 9946010
(R)-quinuclidin-3-yl butyl(thiophen-2-ylmethyl)carbamate
CID 9966959
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1R)-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11561621
(R)-quinuclidin-3-yl bis(thiophen-2-ylmethyl)carbamate
CID 10133281
1-Thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (R)-(1-aza-bicyclo[2.2.2]oct-3-yl) ester
CID 11501540
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (1S)-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11526446
(R)-quinuclidin-3-yl benzyl(thiophen-2-ylmethyl)carbamate
CID 54584800
Quinuclidin-3-yl 2-(5-(4-fluorophenyl)thiophen-3-yl)propan-2-ylcarbamate
CID 68327645
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 10024540
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate
CID 10101247
(R)-3-(butyl(phenyl)carbamoyloxy)-1-(3-(thiophen-2-yl)propyl)-1-azoniabicyclo[2.2.2]octane bromide
CID 10229167
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate
CID 10303317

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate (CID 10386401) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate is Cc1ccsc1CN(CCc1ccc(F)cc1)C(=O)O[C@H]1CN2CCC1CC2.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate?
The InChIKey is IUIUVONRBVKRHR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27FN2O2S/c1-16-9-13-28-21(16)15-25(12-6-17-2-4-19(23)5-3-17)22(26)27-20-14-24-10-7-18(20)8-11-24/h2-5,9,13,18,20H,6-8,10-12,14-15H2,1H3/t20-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate has a molecular weight of 402.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate is sourced from PubChem (CID 10386401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).