(1S,4S,6R)-5-[(tert-butoxy)carbonyl]-7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid

• ChemBase ID: 282198
• Molecular Formular: C11H15F2NO5
• Molecular Mass: 279.2373064
• Monoisotopic Mass: 279.09182903
• SMILES: [C@H]12C([C@H]1OC[C@H](N2C(=O)OC(C)(C)C)C(=O)O)(F)F
• Canonical SMILES: OC(=O)[C@@H]1CO[C@H]2[C@@H](N1C(=O)OC(C)(C)C)C2(F)F
• InChI: InChI=1S/C11H15F2NO5/c1-10(2,3)19-9(17)14-5(8(15)16)4-18-7-6(14)11(7,12)13/h5-7H,4H2,1-3H3,(H,15,16)/t5-,6+,7-/m0/s1
• InChIKey: GBBWKZOBCAPOHX-XVMARJQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,6R)-5-[(tert-butoxy)carbonyl]-7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
• IUPAC Traditional name: (1S,4S,6R)-5-(tert-butoxycarbonyl)-7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid
• Synonyms: (1S,4S,6R)-5-[(tert-butoxy)carbonyl]-7,7-difluoro-2-oxa-5-azabicyclo[4.1.0]heptane-4-carboxylic acid

Database IDs

• MDL Number: MFCD17480476
• PubChem SID: 180667729
• PubChem CID: 50986387

CALCULATED PROPERTIES

• Acid pKa: 3.8007903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49102673
• LogD (pH = 7.4): -2.0516138
• Log P: 1.2104056
• Molar Refractivity: 56.6323 cm^3
• Polarizability: 22.553513 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.627

Product Information

• Purity: 95%