(2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane

C14H25N — CID 58318441

IUPAC(2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2CC(C)(C)C
InChIInChI=1S/C14H25N/c1-5-11-10-15-7-6-12(11)8-13(15)9-14(2,3)4/h5,11-13H,1,6-10H2,2-4H3/t11-,12-,13-/m0/s1
InChIKeySJUAJNOKNMMIJY-AVGNSLFASA-N
MW207.36 g/mol
LogP3.32
Rot. Bonds2

About (2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane

(2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane (PubChem CID 58318441) has the molecular formula C14H25N and a molecular weight of 207.36 g/mol. Its IUPAC name is (2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane
PubChem CID58318441
Molecular FormulaC14H25N
Molecular Weight207.36 g/mol
Exact Mass207.20
IUPAC Name(2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2CC(C)(C)C
InChIInChI=1S/C14H25N/c1-5-11-10-15-7-6-12(11)8-13(15)9-14(2,3)4/h5,11-13H,1,6-10H2,2-4H3/t11-,12-,13-/m0/s1
InChIKeySJUAJNOKNMMIJY-AVGNSLFASA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane (CID 58318441) is (2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane is C=C[C@H]1CN2CC[C@H]1C[C@H]2CC(C)(C)C.
What is the InChIKey of (2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane?
The InChIKey is SJUAJNOKNMMIJY-AVGNSLFASA-N. The full InChI is InChI=1S/C14H25N/c1-5-11-10-15-7-6-12(11)8-13(15)9-14(2,3)4/h5,11-13H,1,6-10H2,2-4H3/t11-,12-,13-/m0/s1.
What are the key properties of (2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane?
(2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane has a molecular weight of 207.36 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-(2,2-dimethylpropyl)-5-ethenyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 58318441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).