tert-butyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

• ChemBase ID: 797519
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: C12CC(CN1C(=O)OC(C)(C)C)C=C2
• Canonical SMILES: O=C(N1CC2CC1C=C2)OC(C)(C)C
• InChI: InChI=1S/C11H17NO2/c1-11(2,3)14-10(13)12-7-8-4-5-9(12)6-8/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: ZATXHTCUZAWODK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
• IUPAC Traditional name: tert-butyl 2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
• Synonyms: Tert-Butyl2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

Database IDs

• CAS Number: 188345-71-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6858735
• LogD (pH = 7.4): 1.6858735
• Log P: 1.6858735
• Molar Refractivity: 55.2033 cm^3
• Polarizability: 21.195848 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%