tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

C11H17NO3 — CID 98052415

IUPACtert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H17NO3/c1-11(2,3)14-10(13)12-8-4-6-9(15-12)7-5-8/h4,6,8-9H,5,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyKWICUYZLFNKYIA-IUCAKERBSA-N
MW211.26 g/mol
LogP2.26
Rot. Bonds

About tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 98052415) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID98052415
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCC(C)(C)OC(=O)N1O[C@H]2C=C[C@H]1CC2
InChIInChI=1S/C11H17NO3/c1-11(2,3)14-10(13)12-8-4-6-9(15-12)7-5-8/h4,6,8-9H,5,7H2,1-3H3/t8-,9-/m0/s1
InChIKeyKWICUYZLFNKYIA-IUCAKERBSA-N
XLogP2.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.26
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 tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 98052415) is tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is CC(C)(C)OC(=O)N1O[C@H]2C=C[C@H]1CC2.
What is the InChIKey of tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is KWICUYZLFNKYIA-IUCAKERBSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)14-10(13)12-8-4-6-9(15-12)7-5-8/h4,6,8-9H,5,7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-2-oxa-3-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 98052415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).