tert-butyl (1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 281384
• Molecular Formular: C11H19NO3
• Molecular Mass: 213.27346
• Monoisotopic Mass: 213.13649347
• SMILES: N1(C(=O)OC(C)(C)C)[C@@H]([C@@H]2[C@@H](C2)C1)CO
• Canonical SMILES: OC[C@@H]1[C@H]2C[C@H]2CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-5-7-4-8(7)9(12)6-13/h7-9,13H,4-6H2,1-3H3/t7-,8-,9+/m0/s1
• InChIKey: SRRXFFKYXKCTOS-XHNCKOQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: tert-butyl (1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: tert-butyl (1S,2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

Database IDs

• MDL Number: MFCD11858172
• PubChem SID: 180666915
• PubChem CID: 39872284

CALCULATED PROPERTIES

• Acid pKa: 15.080837
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6874282
• LogD (pH = 7.4): 0.6874282
• Log P: 0.6874282
• Molar Refractivity: 55.732 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

• Hydrophobicity(logP): 1.422

Product Information

• Purity: 95%