2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

• ChemBase ID: 253509
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C12(N(C(=O)OC(C)(C)C)CC(C1)C2)C(=O)O
• Canonical SMILES: O=C(N1CC2CC1(C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-6-7-4-11(12,5-7)8(13)14/h7H,4-6H2,1-3H3,(H,13,14)
• InChIKey: ZCFGFDBKCBPYHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
• Synonyms: 2-[(tert-butoxy)carbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

Database IDs

• MDL Number: MFCD09040636
• PubChem SID: 164309419
• PubChem CID: 12127697

CALCULATED PROPERTIES

• Acid pKa: 3.8517544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.49877816
• LogD (pH = 7.4): -2.0843985
• Log P: 1.1534495
• Molar Refractivity: 55.7641 cm^3
• Polarizability: 22.048151 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.664

Product Information

• Purity: 95%