1-benzyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate

• ChemBase ID: 52612
• Molecular Formular: C14H15F2NO4
• Molecular Mass: 299.2700064
• Monoisotopic Mass: 299.09691441
• SMILES: [C@H]1(CC(CN1C(=O)OCc1ccccc1)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CC(CN1C(=O)OCc1ccccc1)(F)F
• InChI: InChI=1S/C14H15F2NO4/c1-20-12(18)11-7-14(15,16)9-17(11)13(19)21-8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/t11-/m0/s1
• InChIKey: RLNDGFBHTWITPR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
• Synonyms: (S)-1-Benzyl-2-methyl-4,4-difluoropyrrolidine-1,2-dicarboxylic acid

Database IDs

• CAS Number: 72180-26-8
• MDL Number: MFCD12963562
• PubChem SID: 162057375
• PubChem CID: 49757938

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3960826
• LogD (pH = 7.4): 2.3960826
• Log P: 2.3960826
• Molar Refractivity: 68.2453 cm^3
• Polarizability: 26.62433 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: 92%