[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate

C16H21NO2 — CID 144638538

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C16H21NO2/c1-12(13-5-3-2-4-6-13)16(18)19-15-11-17-9-7-14(15)8-10-17/h2-6,12,14-15H,7-11H2,1H3/t12-,15-/m0/s1
InChIKeyYFIWLOVOPATHQC-WFASDCNBSA-N
MW259.35 g/mol
LogP2.43
Rot. Bonds3

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate (PubChem CID 144638538) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
PubChem CID144638538
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
SMILESC[C@H](C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIInChI=1S/C16H21NO2/c1-12(13-5-3-2-4-6-13)16(18)19-15-11-17-9-7-14(15)8-10-17/h2-6,12,14-15H,7-11H2,1H3/t12-,15-/m0/s1
InChIKeyYFIWLOVOPATHQC-WFASDCNBSA-N
XLogP2.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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] (2R)-2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-phenylacetate
CID 141054265
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912
1-azabicyclo[2.2.2]octan-3-yl 2-(N-ethylanilino)-2-phenylacetate
CID 90917498
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-(cyclohexylamino)-2-phenylacetate;ethane
CID 160770790
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 67425060
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
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-(4-fluoro-N-methylanilino)-2-phenylacetate
CID 67124835
1-azabicyclo[2.2.2]octan-3-yl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]amino]-2-phenylacetate
CID 67605948

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate (CID 144638538) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate is C[C@H](C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate?
The InChIKey is YFIWLOVOPATHQC-WFASDCNBSA-N. The full InChI is InChI=1S/C16H21NO2/c1-12(13-5-3-2-4-6-13)16(18)19-15-11-17-9-7-14(15)8-10-17/h2-6,12,14-15H,7-11H2,1H3/t12-,15-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate has a molecular weight of 259.35 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate is sourced from PubChem (CID 144638538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).