3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile

C17H22N2O2 — CID 118743843

IUPAC3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
SMILESCOC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C17H22N2O2/c1-20-16-10-17(21-13-16)5-7-19(8-6-17)12-15-4-2-3-14(9-15)11-18/h2-4,9,16H,5-8,10,12-13H2,1H3
InChIKeyWUIHMGFLLWGIAT-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.33
Rot. Bonds3

About 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile

3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile (PubChem CID 118743843) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
PubChem CID118743843
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile
SMILESCOC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C17H22N2O2/c1-20-16-10-17(21-13-16)5-7-19(8-6-17)12-15-4-2-3-14(9-15)11-18/h2-4,9,16H,5-8,10,12-13H2,1H3
InChIKeyWUIHMGFLLWGIAT-UHFFFAOYSA-N
XLogP2.33
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The IUPAC name of 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile (CID 118743843) is 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile is COC1COC2(CCN(Cc3cccc(C#N)c3)CC2)C1.
What is the InChIKey of 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
The InChIKey is WUIHMGFLLWGIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-20-16-10-17(21-13-16)5-7-19(8-6-17)12-15-4-2-3-14(9-15)11-18/h2-4,9,16H,5-8,10,12-13H2,1H3.
What are the key properties of 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile?
3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile has a molecular weight of 286.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]benzonitrile is sourced from PubChem (CID 118743843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).