tert-butyl 5-acetyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

• ChemBase ID: 277935
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: O=C(C1C2N(C(=O)OC(C)(C)C)CC1C2)C
• Canonical SMILES: CC(=O)C1C2CC1N(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H19NO3/c1-7(14)10-8-5-9(10)13(6-8)11(15)16-12(2,3)4/h8-10H,5-6H2,1-4H3
• InChIKey: PKNQPQCDXARDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-acetyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-acetyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
• Synonyms: tert-butyl 5-acetyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

Database IDs

• MDL Number: MFCD19686564
• PubChem SID: 164333845
• PubChem CID: 54594795

CALCULATED PROPERTIES

• Acid pKa: 19.079721
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1555966
• LogD (pH = 7.4): 1.1555966
• Log P: 1.1555966
• Molar Refractivity: 59.2767 cm^3
• Polarizability: 23.380445 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.973

Product Information

• Purity: 95%