3-tert-butyl 6-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate

• ChemBase ID: 50681
• Molecular Formular: C16H26N2O5
• Molecular Mass: 326.38804
• Monoisotopic Mass: 326.18417194
• SMILES: C12C(C(=O)CC(N1C)CN(C(=O)OC(C)(C)C)C2)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C(=O)CC2N(C1CN(C2)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H26N2O5/c1-6-22-14(20)13-11-9-18(15(21)23-16(2,3)4)8-10(17(11)5)7-12(13)19/h10-11,13H,6-9H2,1-5H3
• InChIKey: DDQLSUNZALBDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl 6-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
• IUPAC Traditional name: 3-tert-butyl 6-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate
• Synonyms: 3-(tert-Butyl) 6-ethyl 9-methyl-7-oxo-3,9-diazabicyclo[3.3.1]nonane-3,6-dicarboxylate

Database IDs

• CAS Number: 68159-07-9
• MDL Number: MFCD12922684
• PubChem SID: 162055444
• PubChem CID: 49757546

CALCULATED PROPERTIES

• Acid pKa: 11.924164
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2077903
• LogD (pH = 7.4): 1.5051314
• Log P: 1.2773125
• Molar Refractivity: 83.3638 cm^3
• Polarizability: 33.082985 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%