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

• ChemBase ID: 63400
• Molecular Formular: C11H17NO4
• Molecular Mass: 227.25698
• Monoisotopic Mass: 227.11575803
• SMILES: C1N(C(=O)OC(C)(C)C)C[C@@H]2[C@H]1[C@H]2C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]2C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-4-6-7(5-12)8(6)9(13)14/h6-8H,4-5H2,1-3H3,(H,13,14)/t6-,7+,8+
• InChIKey: GYEQQDCMLKKYGG-JIGDXULJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 927679-54-7
• MDL Number: MFCD12198680
• PubChem SID: 162029139
• PubChem CID: 39871576

CALCULATED PROPERTIES

• Acid pKa: 4.3233223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6622391
• LogD (pH = 7.4): -2.4053833
• Log P: 0.5405077
• Molar Refractivity: 56.0094 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): 1.683

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%