4-tert-butyl-2-[1-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)propyl]-4,5-dihydro-1,3-oxazole

• ChemBase ID: 798739
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: C(CC)(C1=NC(CO1)C(C)(C)C)C1=NC(CO1)C(C)(C)C
• Canonical SMILES: CCC(C1=NC(CO1)C(C)(C)C)C1=NC(CO1)C(C)(C)C
• InChI: InChI=1S/C17H30N2O2/c1-8-11(14-18-12(9-20-14)16(2,3)4)15-19-13(10-21-15)17(5,6)7/h11-13H,8-10H2,1-7H3
• InChIKey: ZVGBNZSVPDXNBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-[1-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)propyl]-4,5-dihydro-1,3-oxazole
• IUPAC Traditional name: 4-tert-butyl-2-[1-(4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl)propyl]-4,5-dihydro-1,3-oxazole
• Synonyms: (s,s)-(-)-2,2'-isopropylidenebis(4-tert-butyl-2-oxazoline); (r,r)-(-)-2,2'-isopropylidenebis(4-tert-butyl-2-oxazoline)

Database IDs

• CAS Number: 131833-97-1; 131833-93-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.369352
• LogD (pH = 7.4): 4.3757777
• Log P: 4.3758597
• Molar Refractivity: 83.8339 cm^3
• Polarizability: 33.419853 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%