(1R,3S,5S)-2-[(tert-butoxy)carbonyl]-6,6-difluoro-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

• ChemBase ID: 282197
• Molecular Formular: C11H15F2NO4
• Molecular Mass: 263.2379064
• Monoisotopic Mass: 263.09691441
• SMILES: C1([C@@H]2[C@H]1N(C(=O)OC(C)(C)C)[C@@H](C2)C(=O)O)(F)F
• Canonical SMILES: OC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)OC(C)(C)C)C2(F)F
• InChI: InChI=1S/C11H15F2NO4/c1-10(2,3)18-9(17)14-6(8(15)16)4-5-7(14)11(5,12)13/h5-7H,4H2,1-3H3,(H,15,16)/t5-,6-,7+/m0/s1
• InChIKey: LSTRNSGAOYAQTB-LYFYHCNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5S)-2-[(tert-butoxy)carbonyl]-6,6-difluoro-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• IUPAC Traditional name: (1R,3S,5S)-2-(tert-butoxycarbonyl)-6,6-difluoro-2-azabicyclo[3.1.0]hexane-3-carboxylic acid
• Synonyms: (1R,3S,5S)-2-[(tert-butoxy)carbonyl]-6,6-difluoro-2-azabicyclo[3.1.0]hexane-3-carboxylic acid

Database IDs

• MDL Number: MFCD17480475
• PubChem SID: 180667728
• PubChem CID: 50986386

CALCULATED PROPERTIES

• Acid pKa: 3.9153457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.050846364
• LogD (pH = 7.4): -1.6655344
• Log P: 1.5400611
• Molar Refractivity: 55.231 cm^3
• Polarizability: 21.763107 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.18

Product Information

• Purity: 95%