tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C13H22N2O2 — CID 171769793

IUPACtert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESC=CC1N[C@H]2CC[C@@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H22N2O2/c1-5-10-11-7-6-9(14-10)8-15(11)12(16)17-13(2,3)4/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10?,11-/m0/s1
InChIKeyRLWOLQNQTJUEPD-JRUYECLLSA-N
MW238.33 g/mol
LogP1.91
Rot. Bonds1

About tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 171769793) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID171769793
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESC=CC1N[C@H]2CC[C@@H]1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C13H22N2O2/c1-5-10-11-7-6-9(14-10)8-15(11)12(16)17-13(2,3)4/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10?,11-/m0/s1
InChIKeyRLWOLQNQTJUEPD-JRUYECLLSA-N
XLogP1.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.91
H-Bond Donors ≤ 51
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 tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 171769793) is tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is C=CC1N[C@H]2CC[C@@H]1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is RLWOLQNQTJUEPD-JRUYECLLSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-10-11-7-6-9(14-10)8-15(11)12(16)17-13(2,3)4/h5,9-11,14H,1,6-8H2,2-4H3/t9-,10?,11-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-6-ethenyl-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 171769793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).