tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate

• ChemBase ID: 804486
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C12CCC(CN1C(=O)OC(C)(C)C)NC2
• Canonical SMILES: O=C(N1CC2CCC1CN2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-8-4-5-9(13)6-12-8/h8-9,12H,4-7H2,1-3H3
• InChIKey: RBLOMFQUEUBEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• IUPAC Traditional name: tert-butyl 2,5-diazabicyclo[2.2.2]octane-2-carboxylate
• Synonyms: 2,5-DIAZA-BICYCLO[2.2.2]OCTANE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 858671-91-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1490232
• LogD (pH = 7.4): 0.555672
• Log P: 1.0797179
• Molar Refractivity: 57.3253 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%