tert-butyl N-{2-azabicyclo[2.1.1]hexan-1-ylmethyl}carbamate

• ChemBase ID: 248508
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: C12(NCC(C1)C2)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC12NCC(C1)C2
• InChI: InChI=1S/C11H20N2O2/c1-10(2,3)15-9(14)12-7-11-4-8(5-11)6-13-11/h8,13H,4-7H2,1-3H3,(H,12,14)
• InChIKey: GNTQMPWBUVUIKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-azabicyclo[2.1.1]hexan-1-ylmethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-azabicyclo[2.1.1]hexan-1-ylmethyl}carbamate
• Synonyms: tert-butyl N-{2-azabicyclo[2.1.1]hexan-1-ylmethyl}carbamate

Database IDs

• MDL Number: MFCD17017104
• PubChem SID: 164304418
• PubChem CID: 71305248

CALCULATED PROPERTIES

• Acid pKa: 15.077175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.44484
• LogD (pH = 7.4): -1.8989718
• Log P: 0.7830083
• Molar Refractivity: 57.357 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.325

Product Information

• Purity: null%