tert-butyl (1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate

• ChemBase ID: 53203
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: [C@@H]12[C@@H](CN(C1)C(=O)OC(C)(C)C)[C@@H]2N
• Canonical SMILES: N[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-4-6-7(5-12)8(6)11/h6-8H,4-5,11H2,1-3H3/t6-,7+,8+
• InChIKey: UWWZMHWHRBGMIT-JIGDXULJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
• IUPAC Traditional name: tert-butyl (1R,5S,6S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
• Synonyms: trans-tert-Butyl 6-amino-3-azabicyclo[3.1.0]-hexane-3-carboxylate; tert-butyl (1R,5S)-6-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate

Database IDs

• CAS Number: 273206-92-1
• MDL Number: MFCD09832898; MFCD15111971
• PubChem SID: 162057966
• PubChem CID: 28820283

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.089352
• LogD (pH = 7.4): -2.2272177
• Log P: -0.092723735
• Molar Refractivity: 52.8989 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): 1.354

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%