[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate

C19H22N2O2S — CID 58556939

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(Nc1ccccc1)c1cccs1
InChIInChI=1S/C19H22N2O2S/c22-19(23-16-13-21-10-8-14(16)9-11-21)18(17-7-4-12-24-17)20-15-5-2-1-3-6-15/h1-7,12,14,16,18,20H,8-11,13H2/t16-,18?/m0/s1
InChIKeyAUBJWXYEVRYVRI-ATNAJCNCSA-N
MW342.46 g/mol
LogP3.54
Rot. Bonds5

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate (PubChem CID 58556939) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
PubChem CID58556939
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(Nc1ccccc1)c1cccs1
InChIInChI=1S/C19H22N2O2S/c22-19(23-16-13-21-10-8-14(16)9-11-21)18(17-7-4-12-24-17)20-15-5-2-1-3-6-15/h1-7,12,14,16,18,20H,8-11,13H2/t16-,18?/m0/s1
InChIKeyAUBJWXYEVRYVRI-ATNAJCNCSA-N
XLogP3.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate with MolForge

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Related Compounds

3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid
CID 134280005
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate
CID 70651732
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(2-fluorophenyl)acetate
CID 59401183
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
CID 141314579
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-carbamoylthiophen-3-yl)amino]-2-phenylacetate
CID 54763973
methyl 4-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]amino]benzoate
CID 46840421
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
1-azabicyclo[2.2.2]octan-3-yl N-[(2-fluorophenyl)-thiophen-2-ylmethyl]carbamate
CID 69274848
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-[3-(trifluoromethoxy)anilino]acetate
CID 59401212
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate (CID 58556939) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate is O=C(O[C@H]1CN2CCC1CC2)C(Nc1ccccc1)c1cccs1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate?
The InChIKey is AUBJWXYEVRYVRI-ATNAJCNCSA-N. The full InChI is InChI=1S/C19H22N2O2S/c22-19(23-16-13-21-10-8-14(16)9-11-21)18(17-7-4-12-24-17)20-15-5-2-1-3-6-15/h1-7,12,14,16,18,20H,8-11,13H2/t16-,18?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate has a molecular weight of 342.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate is sourced from PubChem (CID 58556939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).