benzyl (1R,5S,6R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 63435
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: O(C(=O)N1C[C@H]2[C@H](CO)[C@H]2C1)Cc1ccccc1
• Canonical SMILES: OC[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-8-13-11-6-15(7-12(11)13)14(17)18-9-10-4-2-1-3-5-10/h1-5,11-13,16H,6-9H2/t11-,12+,13+
• InChIKey: MLEVENZWZRZDLD-ITGUQSILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (1R,5S,6R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: benzyl (1R,5S,6R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: Benzyl (1R,5S)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

Database IDs

• CAS Number: 134575-14-7
• MDL Number: MFCD17214343
• PubChem SID: 162029174
• PubChem CID: 15713443

CALCULATED PROPERTIES

• Acid pKa: 15.448442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.91657084
• LogD (pH = 7.4): 0.91657084
• Log P: 0.91657084
• Molar Refractivity: 66.9768 cm^3
• Polarizability: 26.12909 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%