tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate

• ChemBase ID: 796327
• Molecular Formular: C11H18N2O3
• Molecular Mass: 226.27222
• Monoisotopic Mass: 226.13174245
• SMILES: [C@@H]12N([C@@H](C[C@@H]1C2)C(=O)N)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1[C@H]2C[C@H]2C[C@H]1C(=O)N)OC(C)(C)C
• InChI: InChI=1S/C11H18N2O3/c1-11(2,3)16-10(15)13-7-4-6(7)5-8(13)9(12)14/h6-8H,4-5H2,1-3H3,(H2,12,14)/t6-,7-,8-/m0/s1
• InChIKey: VLAGXRRGXCNITB-FXQIFTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
• IUPAC Traditional name: tert-butyl (1S,3S,5S)-3-carbamoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
• Synonyms: (1S,3S,5S)-tert-Butyl 3-carbaMoyl-2-azabicyclo[3.1.0]hexane-2-carboxylate; (1S,3S,5S)-3-(Aminocarbonyl)-2-azabicyclo[3.1.0]hexane-2-carboxylic acid tert-butyl ester

Database IDs

• CAS Number: 361440-67-7

CALCULATED PROPERTIES

• Acid pKa: 15.964504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.33031604
• LogD (pH = 7.4): 0.33031604
• Log P: 0.33031604
• Molar Refractivity: 57.2918 cm^3
• Polarizability: 22.705963 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%