(1R,5R)-N-benzyl-6-oxabicyclo[3.1.0]hexane-3-carboxamide

• ChemBase ID: 80393
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: O1[C@H]2[C@H]1CC(C2)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(C1C[C@@H]2[C@@H](C1)O2)NCc1ccccc1
• InChI: InChI=1S/C13H15NO2/c15-13(10-6-11-12(7-10)16-11)14-8-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2,(H,14,15)/t11-,12-/m1/s1
• InChIKey: DQKUKLSVKDKGQN-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-benzyl-6-oxabicyclo[3.1.0]hexane-3-carboxamide
• IUPAC Traditional name: (1R,5R)-N-benzyl-6-oxabicyclo[3.1.0]hexane-3-carboxamide
• Synonyms: N-benzyl-6-oxabicyclo[3.1.0]hexane-3-carboxamide

Database IDs

• MDL Number: MFCD00179821
• PubChem SID: 162067513
• PubChem CID: 71299441

CALCULATED PROPERTIES

• Acid pKa: 15.5481
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2868755
• LogD (pH = 7.4): 1.2868758
• Log P: 1.2868758
• Molar Refractivity: 60.0973 cm^3
• Polarizability: 23.658192 Å^3
• Polar Surface Area: 41.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true