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

• ChemBase ID: 70836
• Molecular Formular: C11H17F2NO4
• Molecular Mass: 265.2537864
• Monoisotopic Mass: 265.11256447
• SMILES: N1([C@@H](CC(C1)(F)F)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H]1CC(CN1C(=O)OC(C)(C)C)(F)F
• InChI: InChI=1S/C11H17F2NO4/c1-10(2,3)18-9(16)14-6-11(12,13)5-7(14)8(15)17-4/h7H,5-6H2,1-4H3/t7-/m0/s1
• InChIKey: RQDZKOOUQIDZOG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
• Synonyms: (S)-1-tert-Butyl 2-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate; 1-tert-Butyl 2-methyl (2S)-4,4-difluoro-1,2-pyrrolidinedicarboxylate; tert-Butyl (2S)-2-(methoxycarbonyl)-4,4-difluoropyrrolidine-1-carboxylate; N-Boc-4,4-Difluoro-L-proline methyl ester; (2S)-2-(甲氧羰基)-4,4-二氟吡咯烷-1-羧酸叔丁酯; 1-叔丁基-2-甲基-(2S)-4,4-二氟吡咯烷-1,2-二羧酸酯; N-Boc-4,4-二氟-L-脯氨酸甲酯

Database IDs

• CAS Number: 203866-17-5
• MDL Number: MFCD03094918
• PubChem SID: 162036545
• PubChem CID: 11129200

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.7255691
• Log P: 1.7255691
• Molar Refractivity: 57.4383 cm^3
• Polarizability: 22.67147 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7255691

PROPERTIES

Physical Property

• Melting Point: 41-46 °C
• Flash Point: >110 °C; >230 °F

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H17F2NO4

DETAILS

Sigma Aldrich - 702463

Packaging
1 g in glass bottle
250 mg in glass bottle