N-{3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl}-N-tert-butylcarbamate

• ChemBase ID: 799743
• Molecular Formular: C17H23N2O2-
• Molecular Mass: 287.37672
• Monoisotopic Mass: 287.17595299
• SMILES: N(C(=O)[O-])(C1C2CN(CC12)Cc1ccccc1)C(C)(C)C
• Canonical SMILES: [O-]C(=O)N(C(C)(C)C)C1C2C1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O2/c1-17(2,3)19(16(20)21)15-13-10-18(11-14(13)15)9-12-7-5-4-6-8-12/h4-8,13-15H,9-11H2,1-3H3,(H,20,21)/p-1
• InChIKey: BVIXKAKLKOAADX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl}-N-tert-butylcarbamate
• IUPAC Traditional name: N-{3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl}-N-tert-butylcarbamate
• Synonyms: tert-butyl-3-benzyl-3-azabicyclo[3.1.0]hexan-6-ylcarbamate

CALCULATED PROPERTIES

• Acid pKa: 3.8349922
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4313613
• LogD (pH = 7.4): -0.44957042
• Log P: -0.426842
• Molar Refractivity: 93.6488 cm^3
• Polarizability: 32.186848 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%