tert-butyl 5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate

• ChemBase ID: 277934
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: N1(C(=O)OC(C)(C)C)C2CC(C1)C2N
• Canonical SMILES: NC1C2CC1N(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-5-6-4-7(12)8(6)11/h6-8H,4-5,11H2,1-3H3
• InChIKey: MVDURHAWUZLLLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
• IUPAC Traditional name: tert-butyl 5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
• Synonyms: tert-butyl 5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate

Database IDs

• MDL Number: MFCD17977178
• PubChem SID: 164333844
• PubChem CID: 50986416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6467328
• LogD (pH = 7.4): -1.5037582
• Log P: 0.3070904
• Molar Refractivity: 52.5599 cm^3
• Polarizability: 21.132917 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.403

Product Information

• Purity: 95%