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

C16H19N3O2S — CID 67900861

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate
SMILESO=C(O[C@H]1CN2CCC1CC2)[C@@H](c1ccsc1)n1ccnc1
InChIInChI=1S/C16H19N3O2S/c20-16(21-14-9-18-5-1-12(14)2-6-18)15(13-3-8-22-10-13)19-7-4-17-11-19/h3-4,7-8,10-12,14-15H,1-2,5-6,9H2/t14-,15+/m0/s1
InChIKeyJFLYWMRFLNJVKV-LSDHHAIUSA-N
MW317.41 g/mol
LogP2.17
Rot. Bonds4

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate (PubChem CID 67900861) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate
PubChem CID67900861
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate
SMILESO=C(O[C@H]1CN2CCC1CC2)[C@@H](c1ccsc1)n1ccnc1
InChIInChI=1S/C16H19N3O2S/c20-16(21-14-9-18-5-1-12(14)2-6-18)15(13-3-8-22-10-13)19-7-4-17-11-19/h3-4,7-8,10-12,14-15H,1-2,5-6,9H2/t14-,15+/m0/s1
InChIKeyJFLYWMRFLNJVKV-LSDHHAIUSA-N
XLogP2.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate (CID 67900861) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate is O=C(O[C@H]1CN2CCC1CC2)[C@@H](c1ccsc1)n1ccnc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate?
The InChIKey is JFLYWMRFLNJVKV-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H19N3O2S/c20-16(21-14-9-18-5-1-12(14)2-6-18)15(13-3-8-22-10-13)19-7-4-17-11-19/h3-4,7-8,10-12,14-15H,1-2,5-6,9H2/t14-,15+/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate has a molecular weight of 317.41 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-imidazol-1-yl-2-thiophen-3-ylacetate is sourced from PubChem (CID 67900861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).