1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate

C15H16N2O3 — CID 67133395

IUPAC1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate
SMILESN#Cc1ccc(OC(=O)OC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H16N2O3/c16-9-11-1-3-13(4-2-11)19-15(18)20-14-10-17-7-5-12(14)6-8-17/h1-4,12,14H,5-8,10H2
InChIKeyRDGDGUOVOLTGNM-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.17
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate

1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate (PubChem CID 67133395) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate
PubChem CID67133395
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate
SMILESN#Cc1ccc(OC(=O)OC2CN3CCC2CC3)cc1
InChIInChI=1S/C15H16N2O3/c16-9-11-1-3-13(4-2-11)19-15(18)20-14-10-17-7-5-12(14)6-8-17/h1-4,12,14H,5-8,10H2
InChIKeyRDGDGUOVOLTGNM-UHFFFAOYSA-N
XLogP2.17
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
1-azabicyclo[2.2.2]octan-3-yl hydrogen carbonate
CID 68769471
(4-cyanophenyl) 3-formylpyrrolidine-1-carboxylate
CID 170160857
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (4-bromophenyl)methyl carbonate
CID 59187190
1-azabicyclo[2.2.2]octan-3-yl ethyl carbonate;hydrochloride
CID 17141162
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2S)-2-phenylpropanoate
CID 144638538
ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
CID 143919466
1-azabicyclo[2.2.2]octan-3-yl furan-2-carboxylate
CID 3900634
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-amino-2-phenylacetate
CID 86720689
1-azabicyclo[2.2.2]octan-3-yl (3-bromophenyl)methyl carbonate
CID 59187157
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-trimethylstannane
CID 21072606

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate (CID 67133395) is 1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate is N#Cc1ccc(OC(=O)OC2CN3CCC2CC3)cc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate?
The InChIKey is RDGDGUOVOLTGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-9-11-1-3-13(4-2-11)19-15(18)20-14-10-17-7-5-12(14)6-8-17/h1-4,12,14H,5-8,10H2.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate?
1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate has a molecular weight of 272.30 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl (4-cyanophenyl) carbonate is sourced from PubChem (CID 67133395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).