2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile

C13H20N2O2 — CID 66369871

IUPAC2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile
SMILESCCC(C#N)(CC)C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C13H20N2O2/c1-3-13(4-2,9-14)12(16)15-7-10-5-6-11(8-15)17-10/h10-11H,3-8H2,1-2H3
InChIKeyOYWHDAQHRLCPCG-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.71
Rot. Bonds3

About 2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile

2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile (PubChem CID 66369871) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile
PubChem CID66369871
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile
SMILESCCC(C#N)(CC)C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C13H20N2O2/c1-3-13(4-2,9-14)12(16)15-7-10-5-6-11(8-15)17-10/h10-11H,3-8H2,1-2H3
InChIKeyOYWHDAQHRLCPCG-UHFFFAOYSA-N
XLogP1.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile?
The IUPAC name of 2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile (CID 66369871) is 2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile.
What is the SMILES notation for 2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile?
The canonical SMILES for 2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile is CCC(C#N)(CC)C(=O)N1CC2CCC(C1)O2.
What is the InChIKey of 2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile?
The InChIKey is OYWHDAQHRLCPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-13(4-2,9-14)12(16)15-7-10-5-6-11(8-15)17-10/h10-11H,3-8H2,1-2H3.
What are the key properties of 2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile?
2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile has a molecular weight of 236.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)butanenitrile is sourced from PubChem (CID 66369871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).