2-[(tert-butoxy)carbonyl]-2-azabicyclo[3.1.0]hexane-5-carboxylic acid

• ChemBase ID: 242040
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC12)C(=O)O
• Canonical SMILES: O=C(N1CCC2(C1C2)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-10(2,3)16-9(15)12-5-4-11(8(13)14)6-7(11)12/h7H,4-6H2,1-3H3,(H,13,14)
• InChIKey: VWXMXVVMJQHITP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(tert-butoxy)carbonyl]-2-azabicyclo[3.1.0]hexane-5-carboxylic acid
• IUPAC Traditional name: 2-(tert-butoxycarbonyl)-2-azabicyclo[3.1.0]hexane-5-carboxylic acid
• Synonyms: 2-[(tert-butoxy)carbonyl]-2-azabicyclo[3.1.0]hexane-5-carboxylic acid

Database IDs

• MDL Number: MFCD14581326
• PubChem SID: 164297950
• PubChem CID: 71756929

CALCULATED PROPERTIES

• Acid pKa: 4.260487
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24460334
• LogD (pH = 7.4): -1.9743905
• Log P: 1.0170125
• Molar Refractivity: 55.755 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): 1.472

Product Information

• Purity: 95%