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

• ChemBase ID: 143194
• Molecular Formular: C11H18FNO4
• Molecular Mass: 247.2633232
• Monoisotopic Mass: 247.12198628
• SMILES: CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)OC)F
• 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-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
• Synonyms: (2S,4S)-1-tert-Butyl-2-methyl-4-fluoropyrrolidine-1,2-dicarboxylate; Methyl-(2S,4S)-N-Boc-4-fluoropyrrolidine-2-carboxylate; N-Boc-cis-4-Fluoro-L-proline methyl ester; (2S,4S)-N-Boc-4-氟吡咯烷-2-羧酸甲酯; (2S,4S)-1-叔丁基-2-甲基-4-氟吡咯烷-1,2-二羧酸酯; N-Boc-顺式-4-氟-L-脯氨酸甲酯

Database IDs

• CAS Number: 203866-16-4
• MDL Number: MFCD11054130
• PubChem SID: 162237415
• PubChem CID: 10977773

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

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.153 g/mL at 25 °C
• Refractive Index: n20/D 1.448
• Optical Rotation: [α]22/D -67.0°, c = 0.5 in methanol

Safety Information

• German water hazard class: 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H18FNO4

DETAILS

Sigma Aldrich - 717010

Packaging
500 mg in glass bottle