[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate

C21H27F3N2O4S — CID 10139466

IUPAC[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate
SMILESC=CCN(Cc1cccs1)C(=O)O[C@H]1C[N+]2(CC=C)CCC1CC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H27N2O2S.C2HF3O2/c1-3-9-20(14-17-6-5-13-24-17)19(22)23-18-15-21(10-4-2)11-7-16(18)8-12-21;3-2(4,5)1(6)7/h3-6,13,16,18H,1-2,7-12,14-15H2;(H,6,7)/q+1;/p-1/t16?,18-,21?;/m0./s1
InChIKeyVSDVKBUGTHERRY-JPSRMCFWSA-M
MW460.52 g/mol
LogP2.97
Rot. Bonds7

About [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate

[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate (PubChem CID 10139466) has the molecular formula C21H27F3N2O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate
PubChem CID10139466
Molecular FormulaC21H27F3N2O4S
Molecular Weight460.52 g/mol
Exact Mass460.16
IUPAC Name[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate
SMILESC=CCN(Cc1cccs1)C(=O)O[C@H]1C[N+]2(CC=C)CCC1CC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H27N2O2S.C2HF3O2/c1-3-9-20(14-17-6-5-13-24-17)19(22)23-18-15-21(10-4-2)11-7-16(18)8-12-21;3-2(4,5)1(6)7/h3-6,13,16,18H,1-2,7-12,14-15H2;(H,6,7)/q+1;/p-1/t16?,18-,21?;/m0./s1
InChIKeyVSDVKBUGTHERRY-JPSRMCFWSA-M
XLogP2.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-quinuclidin-3-yl butyl(thiophen-2-ylmethyl)carbamate
CID 9966959
(R)-quinuclidin-3-yl bis(thiophen-2-ylmethyl)carbamate
CID 10133281
(R)-quinuclidin-3-yl benzyl(thiophen-2-ylmethyl)carbamate
CID 54584800
1-[4-[(5-Methylthiophen-2-yl)methyl]-1-oxa-4,8-diazaspiro[5.5]undecan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 118743508
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 10024540
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate;2,2,2-trifluoroacetate
CID 10206978
[(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
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate
CID 10386401
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-(4-fluorophenyl)ethyl]-N-[(3-methylthiophen-2-yl)methyl]carbamate
CID 11569956
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-cyclopentyl-N-[(4,5-dimethylthiophen-2-yl)methyl]carbamate;2,2,2-trifluoroacetate
CID 11605579
(1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl) N-[(R)-phenyl(thiophen-3-yl)methyl]carbamate;2,2,2-trifluoroacetate
CID 69339407
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-(thiophen-3-ylmethyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate;2,2,2-trifluoroacetate
CID 87439866

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate (CID 10139466) is [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate is C=CCN(Cc1cccs1)C(=O)O[C@H]1C[N+]2(CC=C)CCC1CC2.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate?
The InChIKey is VSDVKBUGTHERRY-JPSRMCFWSA-M. The full InChI is InChI=1S/C19H27N2O2S.C2HF3O2/c1-3-9-20(14-17-6-5-13-24-17)19(22)23-18-15-21(10-4-2)11-7-16(18)8-12-21;3-2(4,5)1(6)7/h3-6,13,16,18H,1-2,7-12,14-15H2;(H,6,7)/q+1;/p-1/t16?,18-,21?;/m0./s1.
What are the key properties of [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate?
[(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate has a molecular weight of 460.52 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-prop-2-enyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-prop-2-enyl-N-(thiophen-2-ylmethyl)carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 10139466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).