[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate

C16H21NO2 — CID 145196391

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H21NO2/c18-16(10-13-4-2-1-3-5-13)19-12-15-11-17-8-6-14(15)7-9-17/h1-5,14-15H,6-12H2/t15-/m0/s1
InChIKeyRJGBKAYYBCZCOM-HNNXBMFYSA-N
MW259.35 g/mol
LogP2.11
Rot. Bonds4

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate (PubChem CID 145196391) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate
PubChem CID145196391
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OC[C@@H]1CN2CCC1CC2
InChIInChI=1S/C16H21NO2/c18-16(10-13-4-2-1-3-5-13)19-12-15-11-17-8-6-14(15)7-9-17/h1-5,14-15H,6-12H2/t15-/m0/s1
InChIKeyRJGBKAYYBCZCOM-HNNXBMFYSA-N
XLogP2.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbamate
CID 59291378
(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene
CID 91106786
1-azabicyclo[2.2.2]octan-3-ylmethyl N-(2-methoxy-5-phenyl-1,3-thiazol-4-yl)carbamate
CID 59291366
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[(2S)-oxiran-2-yl]methyl 2-(4-benzylphenyl)acetate
CID 56950595
cyclopropyl 2-phenylacetate
CID 135066962
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2,3-diphenylpropanoate
CID 66958912
benzyl N-(1-azabicyclo[2.2.2]octan-3-yl)-N-benzylcarbamate
CID 175103285
(1-methylpyrrolidin-3-yl) 2-phenylacetate
CID 11127780
ethyl 2-phenylacetate
CID 7590

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate (CID 145196391) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate is O=C(Cc1ccccc1)OC[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate?
The InChIKey is RJGBKAYYBCZCOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21NO2/c18-16(10-13-4-2-1-3-5-13)19-12-15-11-17-8-6-14(15)7-9-17/h1-5,14-15H,6-12H2/t15-/m0/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate has a molecular weight of 259.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate is sourced from PubChem (CID 145196391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).