2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H22N2O4 — CID 162179587

IUPAC2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2C=CC1C2.O=C1NC2C=CC1C2
InChIInChI=1S/C11H15NO3.C6H7NO/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13;8-6-4-1-2-5(3-4)7-6/h4-5,7-8H,6H2,1-3H3;1-2,4-5H,3H2,(H,7,8)
InChIKeyZOVMNOPIHMOADS-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.77
Rot. Bonds

About 2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 162179587) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID162179587
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C2C=CC1C2.O=C1NC2C=CC1C2
InChIInChI=1S/C11H15NO3.C6H7NO/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13;8-6-4-1-2-5(3-4)7-6/h4-5,7-8H,6H2,1-3H3;1-2,4-5H,3H2,(H,7,8)
InChIKeyZOVMNOPIHMOADS-UHFFFAOYSA-N
XLogP1.77
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 162179587) is 2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)C2C=CC1C2.O=C1NC2C=CC1C2.
What is the InChIKey of 2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZOVMNOPIHMOADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3.C6H7NO/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13;8-6-4-1-2-5(3-4)7-6/h4-5,7-8H,6H2,1-3H3;1-2,4-5H,3H2,(H,7,8).
What are the key properties of 2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]hept-5-en-3-one;tert-butyl 3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 162179587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).