tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H15NO3 — CID 59671330

IUPACtert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C=CC1C2
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13/h4-5,7-8H,6H2,1-3H3/t7-,8?/m0/s1
InChIKeyNQIZWJGHIYDHRL-JAMMHHFISA-N
MW209.24 g/mol
LogP1.71
Rot. Bonds

About tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59671330) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59671330
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Nametert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C=CC1C2
InChIInChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13/h4-5,7-8H,6H2,1-3H3/t7-,8?/m0/s1
InChIKeyNQIZWJGHIYDHRL-JAMMHHFISA-N
XLogP1.71
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.71
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 (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59671330) is tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2C=CC1C2.
What is the InChIKey of tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NQIZWJGHIYDHRL-JAMMHHFISA-N. The full InChI is InChI=1S/C11H15NO3/c1-11(2,3)15-10(14)12-8-5-4-7(6-8)9(12)13/h4-5,7-8H,6H2,1-3H3/t7-,8?/m0/s1.
What are the key properties of tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 209.24 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-3-oxo-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59671330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).