(1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase ID: 797499
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: [C@@H]12N[C@@H](C[C@@H]1C2)C(=O)N
• Canonical SMILES: NC(=O)[C@@H]1C[C@H]2[C@@H](N1)C2
• InChI: InChI=1S/C6H10N2O/c7-6(9)5-2-3-1-4(3)8-5/h3-5,8H,1-2H2,(H2,7,9)/t3-,4-,5-/m0/s1
• InChIKey: MCEWPPMUTVLMJG-YUPRTTJUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC Traditional name: (1S,3S,5S)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• Synonyms: (1S,3S,5S)-2-Azabicyclo[3.1.0]hexane-3-carboxamide

Database IDs

• CAS Number: 361440-68-8

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.9923253
• Log P: -0.952877
• Molar Refractivity: 32.2967 cm^3
• Polarizability: 13.075193 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.1309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.119451

PROPERTIES

Product Information

• Purity: 97%; 98%