(3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate

C13H21NO2 — CID 139683410

IUPAC(3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate
SMILESC=CC1(OC(=O)CCC)CN2CCC1CC2
InChIInChI=1S/C13H21NO2/c1-3-5-12(15)16-13(4-2)10-14-8-6-11(13)7-9-14/h4,11H,2-3,5-10H2,1H3
InChIKeyQQXIYYAJEJKGRH-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.98
Rot. Bonds4

About (3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate

(3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate (PubChem CID 139683410) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate.

Molecular Properties

Compound Name(3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate
PubChem CID139683410
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate
SMILESC=CC1(OC(=O)CCC)CN2CCC1CC2
InChIInChI=1S/C13H21NO2/c1-3-5-12(15)16-13(4-2)10-14-8-6-11(13)7-9-14/h4,11H,2-3,5-10H2,1H3
InChIKeyQQXIYYAJEJKGRH-UHFFFAOYSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate?
The IUPAC name of (3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate (CID 139683410) is (3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate.
What is the SMILES notation for (3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate?
The canonical SMILES for (3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate is C=CC1(OC(=O)CCC)CN2CCC1CC2.
What is the InChIKey of (3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate?
The InChIKey is QQXIYYAJEJKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-3-5-12(15)16-13(4-2)10-14-8-6-11(13)7-9-14/h4,11H,2-3,5-10H2,1H3.
What are the key properties of (3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate?
(3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate has a molecular weight of 223.32 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-1-azabicyclo[2.2.2]octan-3-yl) butanoate is sourced from PubChem (CID 139683410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).