tert-butyl N-{3-azabicyclo[3.1.0]hexan-1-ylmethyl}carbamate

• ChemBase ID: 77802
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1CC2C(C2)(C1)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC12CNCC2C1
• InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)13-7-11-4-8(11)5-12-6-11/h8,12H,4-7H2,1-3H3,(H,13,14)
• InChIKey: UIYMGRQQGQOESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{3-azabicyclo[3.1.0]hexan-1-ylmethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{3-azabicyclo[3.1.0]hexan-1-ylmethyl}carbamate
• Synonyms: ter-Butyl (3-azabicyclo[3.1.0]hex-1-ylmethyl)carbamate; 1-(Aminomethyl)-3-azabicyclo[3.1.0]hexane, 1-BOC protected

Database IDs

• CAS Number: 134574-96-2
• PubChem SID: 162042667
• PubChem CID: 15713426

CALCULATED PROPERTIES

• Acid pKa: 15.527853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.7208269
• LogD (pH = 7.4): -2.477589
• Log P: 0.51701534
• Molar Refractivity: 57.4777 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant