(2R,5R)-1-benzyl-2,5-dimethylpyrrolidine

• ChemBase ID: 161522
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: C1C[C@H](N([C@@H]1C)Cc1ccccc1)C
• Canonical SMILES: C[C@@H]1CC[C@H](N1Cc1ccccc1)C
• InChI: InChI=1S/C13H19N/c1-11-8-9-12(2)14(11)10-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3/t11-,12-/m1/s1
• InChIKey: KKRNGUFZPFNIFS-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine
• IUPAC Traditional name: (2R,5R)-1-benzyl-2,5-dimethylpyrrolidine
• Synonyms: (2R-trans)-2,5-Dimethyl-1-(phenylmethyl)pyrrolidine; (-)-N-Benzyl-2,5-dimethyl-pyrrolidine; (2R,5R)-2,5-Dimethyl-1-(phenylmethyl)pyrrolidine; (2R,5R)-1-Benzyl-2,5-dimethylpyrrolidine; (2R,5R)-N-Benzyl-2,5-dimethylpyrrolidine

Database IDs

• CAS Number: 119008-53-6
• PubChem SID: 162255657
• PubChem CID: 10867127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.32185134
• LogD (pH = 7.4): 0.4218608
• Log P: 3.1535902
• Molar Refractivity: 60.9793 cm^3
• Polarizability: 24.085192 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Colourless Oil
• Boiling Point: 83-84°C/2mm

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - B276275

Reagent used for asymmetric syntheses.

REFERENCES

• Schlessinger, R., et al.: J. Org. Chem., 28, 3070 (1986)