(1S,5R,6R)-2-[(tert-butoxy)carbonyl]-6-fluoro-2-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 282044
• Molecular Formular: C11H16FNO4
• Molecular Mass: 245.2474432
• Monoisotopic Mass: 245.10633622
• SMILES: [C@@]1([C@@H]2[C@H]1CCN2C(=O)OC(C)(C)C)(C(=O)O)F
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1[C@@]2(F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H16FNO4/c1-10(2,3)17-9(16)13-5-4-6-7(13)11(6,12)8(14)15/h6-7H,4-5H2,1-3H3,(H,14,15)/t6-,7+,11-/m1/s1
• InChIKey: FCWXVCJQAMLWKS-PTZCXBDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R,6R)-2-[(tert-butoxy)carbonyl]-6-fluoro-2-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1S,5R,6R)-2-(tert-butoxycarbonyl)-6-fluoro-2-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1S,5R,6R)-2-[(tert-butoxy)carbonyl]-6-fluoro-2-azabicyclo[3.1.0]hexane-6-carboxylic acid

Database IDs

• MDL Number: MFCD16990702
• PubChem SID: 180667575
• PubChem CID: 50986411

CALCULATED PROPERTIES

• Acid pKa: 3.8216238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6701187
• LogD (pH = 7.4): -2.241124
• Log P: 1.0111945
• Molar Refractivity: 55.3347 cm^3
• Polarizability: 21.878048 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.168

Product Information

• Purity: 95%