benzyl (3R)-3-methylpyrrolidine-1-carboxylate

• ChemBase ID: 801296
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(C[C@@H](CC1)C)C(=O)OCc1ccccc1
• Canonical SMILES: C[C@@H]1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO2/c1-11-7-8-14(9-11)13(15)16-10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3/t11-/m1/s1
• InChIKey: WMJSFVUBHOIRTJ-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3R)-3-methylpyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (3R)-3-methylpyrrolidine-1-carboxylate
• Synonyms: BENZYL (3R)-3-METHYLPYRROLIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5315983
• LogD (pH = 7.4): 2.5315983
• Log P: 2.5315983
• Molar Refractivity: 62.5081 cm^3
• Polarizability: 24.38395 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%