3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 799740
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C12CN(CC1C2C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC2C(C1)C2C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)
• InChIKey: GYEQQDCMLKKYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(tert-butoxy)carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: 3-(tert-butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: 3-(tert-butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

Database IDs

• CAS Number: 1119512-39-8

CALCULATED PROPERTIES

• Acid pKa: 4.3233223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6622391
• LogD (pH = 7.4): -2.4053833
• Log P: 0.5405077
• Molar Refractivity: 56.0094 cm^3
• Polarizability: 22.048151 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%