tert-butyl N-{[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}carbamate

• ChemBase ID: 813883
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N(C(=O)OC(C)(C)C)CC1[C@@H]2CNC[C@H]12
• Canonical SMILES: O=C(OC(C)(C)C)NCC1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-6-9-7-4-12-5-8(7)9/h7-9,12H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9?
• InChIKey: JXWGBEYMMHSBFU-JVHMLUBASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}carbamate
• IUPAC Traditional name: tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]carbamate
• Synonyms: tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexan-6-ylmethylcarbamate

CALCULATED PROPERTIES

• Acid pKa: 15.71296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.890545
• LogD (pH = 7.4): -2.6834998
• Log P: 0.3480799
• Molar Refractivity: 57.7052 cm^3
• Polarizability: 22.96912 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%