tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate

C11H15NO3 — CID 139669378

IUPACtert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)C2=CCC1N2
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)8-6-4-5-7(12-6)9(8)13/h5-6,8,12H,4H2,1-3H3
InChIKeyMWIPUUQJFYWGMJ-UHFFFAOYSA-N
MW209.24 g/mol
LogP0.77
Rot. Bonds1

About tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate

tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate (PubChem CID 139669378) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
PubChem CID139669378
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nametert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)C2=CCC1N2
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)8-6-4-5-7(12-6)9(8)13/h5-6,8,12H,4H2,1-3H3
InChIKeyMWIPUUQJFYWGMJ-UHFFFAOYSA-N
XLogP0.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate?
The IUPAC name of tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate (CID 139669378) is tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate is CC(C)(C)OC(=O)C1C(=O)C2=CCC1N2.
What is the InChIKey of tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate?
The InChIKey is MWIPUUQJFYWGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)8-6-4-5-7(12-6)9(8)13/h5-6,8,12H,4H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate?
tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-7-azabicyclo[2.2.1]hept-4-ene-2-carboxylate is sourced from PubChem (CID 139669378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).