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

• ChemBase ID: 810583
• Molecular Formular: C11H18FNO4
• Molecular Mass: 247.2633232
• Monoisotopic Mass: 247.12198628
• SMILES: N1(C[C@H](C[C@@H]1C(=O)OC)F)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](CN1C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C11H18FNO4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
• InChIKey: METPQQHVRNLTRX-JGVFFNPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2R,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2R,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
• Synonyms: N-BOC-TRANS-4-FLUORO-L-PROLINE METHYL ESTER

Database IDs

• CAS Number: 203866-18-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0753399
• LogD (pH = 7.4): 1.0753399
• Log P: 1.0753399
• Molar Refractivity: 57.4543 cm^3
• Polarizability: 22.804234 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%