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

• ChemBase ID: 51924
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: [C@@H]12[C@@H]([C@H]1CO)CN(C(=O)OC(C)(C)C)C2
• Canonical SMILES: OC[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-4-7-8(5-12)9(7)6-13/h7-9,13H,4-6H2,1-3H3/t7-,8+,9+
• InChIKey: JVIDPFGQYMFQDZ-BRPSZJMVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 419572-18-2
• MDL Number: MFCD14525755
• PubChem SID: 162056687
• PubChem CID: 49757489

CALCULATED PROPERTIES

• Acid pKa: 15.448442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24605735
• LogD (pH = 7.4): 0.24605735
• Log P: 0.24605735
• Molar Refractivity: 56.1698 cm^3
• Polarizability: 22.089521 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%