1-benzyl 2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate

• ChemBase ID: 52611
• Molecular Formular: C14H16FNO4
• Molecular Mass: 281.2795432
• Monoisotopic Mass: 281.10633622
• SMILES: [C@H]1(C[C@H](CN1C(=O)OCc1ccccc1)F)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)OCc1ccccc1)F
• InChI: InChI=1S/C14H16FNO4/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3/t11-,12+/m1/s1
• InChIKey: FDPGMTFRBRCTSR-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
• Synonyms: (2S,4R)-1-Benzyl-2-methyl-4-fluoropyrrolidine-1,2-dicarboxylate

Database IDs

• CAS Number: 72180-24-6
• MDL Number: MFCD12963561
• PubChem SID: 162057374
• PubChem CID: 14036201

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7458533
• LogD (pH = 7.4): 1.7458533
• Log P: 1.7458533
• Molar Refractivity: 68.2613 cm^3
• Polarizability: 26.79496 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%