[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate

C16H19N5O2 — CID 67901153

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(c1ccccc1)n1cnnn1
InChIInChI=1S/C16H19N5O2/c22-16(23-14-10-20-8-6-12(14)7-9-20)15(21-11-17-18-19-21)13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t14-,15?/m0/s1
InChIKeyVSYYGBUZLLNCEA-MLCCFXAWSA-N
MW313.36 g/mol
LogP0.90
Rot. Bonds4

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate (PubChem CID 67901153) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate
PubChem CID67901153
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate
SMILESO=C(O[C@H]1CN2CCC1CC2)C(c1ccccc1)n1cnnn1
InChIInChI=1S/C16H19N5O2/c22-16(23-14-10-20-8-6-12(14)7-9-20)15(21-11-17-18-19-21)13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t14-,15?/m0/s1
InChIKeyVSYYGBUZLLNCEA-MLCCFXAWSA-N
XLogP0.90
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate with MolForge

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Related Compounds

[(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] (2S)-2-phenylpropanoate
CID 144638538
[(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-amino-2-pyridin-3-ylacetate
CID 90192466
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
1-azabicyclo[2.2.2]octan-3-yl 2-(N-ethylanilino)-2-phenylacetate
CID 90917498
1-azabicyclo[2.2.2]octan-3-yl 5-iodo-2-phenylpent-4-enoate
CID 54225717
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
(2R)-N-cyclohexyl-2-phenyl-2-(tetrazol-1-yl)acetamide
CID 39350754
[(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-(cyclohexylamino)-2-phenylacetate;ethane
CID 160770790

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate (CID 67901153) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate is O=C(O[C@H]1CN2CCC1CC2)C(c1ccccc1)n1cnnn1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate?
The InChIKey is VSYYGBUZLLNCEA-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H19N5O2/c22-16(23-14-10-20-8-6-12(14)7-9-20)15(21-11-17-18-19-21)13-4-2-1-3-5-13/h1-5,11-12,14-15H,6-10H2/t14-,15?/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate has a molecular weight of 313.36 g/mol, XLogP of 0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-(tetrazol-1-yl)acetate is sourced from PubChem (CID 67901153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).