tert-butyl N-[(1R,5S,6R)-3-azabicyclo[3.1.0]hexan-6-ylmethyl]carbamate

• ChemBase ID: 63433
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: [C@@H]12[C@@H]([C@H]1CNC(=O)OC(C)(C)C)CNC2
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H]1[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-BRPSZJMVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134575-12-5
• MDL Number: MFCD14581078
• PubChem SID: 162029172
• PubChem CID: 15713440

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%