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

• ChemBase ID: 141672
• 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+/m1/s1
• InChIKey: METPQQHVRNLTRX-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
• Synonyms: 1-tert-Butyl 2-methyl (2S,4R)-4-fluoro-1,2-pyrrolidinedicarboxylate; N-Boc-trans-4-fluoro-L-proline methyl ester; (2S,4R)-4-Fluoropyrrolidine-1,2-dicarboxylic acid 1-tert-butyl 2-methyl diester; 1-叔丁基-2-甲基-(2S,4R)-4-氟吡咯烷-1,2-二羧酸酯; N-Boc-反式-4-氟-L-脯氨酸甲酯

Database IDs

• CAS Number: 203866-18-6
• MDL Number: MFCD07367993
• PubChem SID: 162235906
• PubChem CID: 11806976

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

• Melting Point: 34-39 °C; 36-39°C
• Flash Point: >110 °C; >230 °F
• Optical Rotation: [α]22/D -80.0°, c = 1 in methanol

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 702412

Packaging
1 g in glass bottle
250 mg in glass bottle