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

• ChemBase ID: 801005
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(C[C@@H](CC1)C=O)C(=O)OCc1ccccc1
• Canonical SMILES: O=C[C@@H]1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO3/c15-9-12-6-7-14(8-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,9,12H,6-8,10H2/t12-/m1/s1
• InChIKey: GDPSCBPOCONUDM-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3R)-3-formylpyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl (3R)-3-formylpyrrolidine-1-carboxylate
• Synonyms: (R)-3-Formyl-pyrrolidine-1-carboxylic acid benzyl ester

CALCULATED PROPERTIES

• Acid pKa: 16.242937
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3866613
• LogD (pH = 7.4): 1.3866613
• Log P: 1.3866613
• Molar Refractivity: 63.197 cm^3
• Polarizability: 24.470201 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%