tert-butyl 5-(1-hydroxyethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

• ChemBase ID: 277937
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: OC(C1C2N(C(=O)OC(C)(C)C)CC1C2)C
• Canonical SMILES: CC(C1C2CC1N(C2)C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C12H21NO3/c1-7(14)10-8-5-9(10)13(6-8)11(15)16-12(2,3)4/h7-10,14H,5-6H2,1-4H3
• InChIKey: TVHFAMBAPYXUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-(1-hydroxyethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-(1-hydroxyethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
• Synonyms: tert-butyl 5-(1-hydroxyethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate

Database IDs

• MDL Number: MFCD19686566
• PubChem SID: 164333847
• PubChem CID: 54594796

CALCULATED PROPERTIES

• Acid pKa: 15.20872
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.833745
• LogD (pH = 7.4): 0.833745
• Log P: 0.833745
• Molar Refractivity: 60.36 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): 0.905

Product Information

• Purity: 95%