tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C17H23N3O3 — CID 70385740

IUPACtert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=CC1C(c1nc(C3CC3)no1)C2
InChIInChI=1S/C17H23N3O3/c1-17(2,3)22-16(21)20-9-10-4-7-13(20)12(8-10)15-18-14(19-23-15)11-5-6-11/h4,7,10-13H,5-6,8-9H2,1-3H3
InChIKeyLYERIICVWQQZPT-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 70385740) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID70385740
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C=CC1C(c1nc(C3CC3)no1)C2
InChIInChI=1S/C17H23N3O3/c1-17(2,3)22-16(21)20-9-10-4-7-13(20)12(8-10)15-18-14(19-23-15)11-5-6-11/h4,7,10-13H,5-6,8-9H2,1-3H3
InChIKeyLYERIICVWQQZPT-UHFFFAOYSA-N
XLogP3.23
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 70385740) is tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1CC2C=CC1C(c1nc(C3CC3)no1)C2.
What is the InChIKey of tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is LYERIICVWQQZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)22-16(21)20-9-10-4-7-13(20)12(8-10)15-18-14(19-23-15)11-5-6-11/h4,7,10-13H,5-6,8-9H2,1-3H3.
What are the key properties of tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 70385740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).