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

C20H24N2O2S — CID 70651732

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(CNc1ccccc1)c1cccs1
InChIInChI=1S/C20H24N2O2S/c23-20(24-18-14-22-10-8-15(18)9-11-22)17(19-7-4-12-25-19)13-21-16-5-2-1-3-6-16/h1-7,12,15,17-18,21H,8-11,13-14H2/t17?,18-/m0/s1
InChIKeyOJCRXNCFIUEORN-ZVAWYAOSSA-N
MW356.49 g/mol
LogP3.58
Rot. Bonds6

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate (PubChem CID 70651732) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate
PubChem CID70651732
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(CNc1ccccc1)c1cccs1
InChIInChI=1S/C20H24N2O2S/c23-20(24-18-14-22-10-8-15(18)9-11-22)17(19-7-4-12-25-19)13-21-16-5-2-1-3-6-16/h1-7,12,15,17-18,21H,8-11,13-14H2/t17?,18-/m0/s1
InChIKeyOJCRXNCFIUEORN-ZVAWYAOSSA-N
XLogP3.58
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-thiophen-2-ylacetate
CID 58556939
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid
CID 134280005
1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate
CID 54225717
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] (2R)-2-amino-2-phenylacetate
CID 86720689
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylacetate
CID 141054265
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(thiophen-3-ylamino)acetate
CID 141314579
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(2-fluorophenyl)acetate
CID 59401183
1-azabicyclo[2.2.2]octan-3-yl 4-(4-methoxyphenyl)-2-phenylbutanoate
CID 91369986
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(phenylmethoxycarbonylamino)acetate
CID 67605836
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67425060

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate (CID 70651732) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate is O=C(O[C@H]1CN2CCC1CC2)C(CNc1ccccc1)c1cccs1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate?
The InChIKey is OJCRXNCFIUEORN-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H24N2O2S/c23-20(24-18-14-22-10-8-15(18)9-11-22)17(19-7-4-12-25-19)13-21-16-5-2-1-3-6-16/h1-7,12,15,17-18,21H,8-11,13-14H2/t17?,18-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 3-anilino-2-thiophen-2-ylpropanoate has a molecular weight of 356.49 g/mol, XLogP of 3.58, 6 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] 3-anilino-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 70651732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).