4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile

C15H16N2O3 — CID 66370455

IUPAC4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C15H16N2O3/c16-7-11-1-3-12(4-2-11)19-10-15(18)17-8-13-5-6-14(9-17)20-13/h1-4,13-14H,5-6,8-10H2
InChIKeyOLQBNCYALMSGJH-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.33
Rot. Bonds3

About 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile

4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile (PubChem CID 66370455) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile
PubChem CID66370455
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CC3CCC(C2)O3)cc1
InChIInChI=1S/C15H16N2O3/c16-7-11-1-3-12(4-2-11)19-10-15(18)17-8-13-5-6-14(9-17)20-13/h1-4,13-14H,5-6,8-10H2
InChIKeyOLQBNCYALMSGJH-UHFFFAOYSA-N
XLogP1.33
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoethoxy]benzonitrile
CID 103533324
1-[2-(4-cyanophenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 63031118
(2R)-4-[2-(4-cyanophenoxy)acetyl]morpholine-2-carboxylic acid
CID 129367315
4-[2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-2-oxoethoxy]benzonitrile
CID 115965203
4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzonitrile
CID 2079009
4-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethoxy]benzonitrile
CID 51090889
4-[2-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 56795828
4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 61344253
2-[2-(aminomethyl)phenoxy]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 66393220
4-[2-[(3S)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 94021811
2-(4-cyanophenoxy)-N-cyclopropyl-N-methylacetamide
CID 43243621
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 4-cyanobenzoate
CID 2377946

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile (CID 66370455) is 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile is N#Cc1ccc(OCC(=O)N2CC3CCC(C2)O3)cc1.
What is the InChIKey of 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile?
The InChIKey is OLQBNCYALMSGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c16-7-11-1-3-12(4-2-11)19-10-15(18)17-8-13-5-6-14(9-17)20-13/h1-4,13-14H,5-6,8-10H2.
What are the key properties of 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile?
4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile has a molecular weight of 272.30 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 66370455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).