tert-butyl 1-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate

• ChemBase ID: 280934
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: N1(C(=O)OC(C)(C)C)CC2(CC(C1)C2)CO
• Canonical SMILES: OCC12CC(C1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-6-9-4-12(5-9,7-13)8-14/h9,14H,4-8H2,1-3H3
• InChIKey: POCJKYARJWWJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 1-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
• IUPAC Traditional name: tert-butyl 1-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
• Synonyms: tert-butyl 1-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate

Database IDs

• MDL Number: MFCD11100968
• PubChem SID: 180666465
• PubChem CID: 39871137

CALCULATED PROPERTIES

• Acid pKa: 15.069318
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8595615
• LogD (pH = 7.4): 0.8595615
• Log P: 0.8595615
• Molar Refractivity: 60.5433 cm^3
• Polarizability: 23.921995 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.694

Product Information

• Purity: 95%