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

• ChemBase ID: 282089
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: [C@H]1([C@@H]2[C@H]1CCN2C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1[C@H]2[C@@H]1N(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-5-4-6-7(8(6)12)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7-,8-/m0/s1
• InChIKey: YYPAAJPKVQFPKB-FXQIFTODSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16990744
• PubChem SID: 180667620
• PubChem CID: 50986412

CALCULATED PROPERTIES

• Acid pKa: 4.3057632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.39317974
• LogD (pH = 7.4): -2.132819
• Log P: 0.82597107
• Molar Refractivity: 55.7256 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): 2.155

Product Information

• Purity: 95%