ChemicalBook--->CAS DataBase List--->203866-16-4

203866-16-4

203866-16-4 Structure

203866-16-4 Structure
IdentificationBack Directory
[Name]

N-Boc-cis-4-Fluoro-L-proline methyl ester
[CAS]

203866-16-4
[Synonyms]

N-Boc-cis-4-Fluoro-L-proline methyl ester
N-t-BOC-cis-4-fluoro-L-proline methyl ester
(2S,4S)-N-Boc-cis-4-fluoro-L-proline methyl ester
N-Boc-cis-4-Fluoro-L-proline methyl ester USP/EP/BP
Ethyl (2S,4S)-1-Boc-4-fluoropyrrolidine-2-carboxylate
N-(tert-Butoxycarbonyl)-(2S,4S)-4-fluoroproline Methyl ester
(2S)-1-tert-butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
1-tert-butyl 2-Methyl (2S,4S)-4-fluoro-1,2-pyrrolidinedicarboxylate
1-tert-butyl 2-methyl (2S,4S)-4-fluoropyrrolidine-1,2-dicarboxylate
(2S,4S)-4-Fluoro-1,2-pyrrolidinedicarboxylic acid 1-(tert-butyl) 2-methyl ester
1,2-Pyrrolidinedicarboxylic acid, 4-fluoro-, 1-(1,1-dimethylethyl) 2-methyl ester, (2S,4S)-
[Molecular Formula]

C11H18FNO4
[MDL Number]

MFCD11054130
[MOL File]

203866-16-4.mol
[Molecular Weight]

247.263
Chemical PropertiesBack Directory
[Melting point ]

210 °C
[alpha ]

-67o (C=0.5 IN METHANOL)
[Boiling point ]

296.5±40.0 °C(Predicted)
[density ]

1.153
[refractive index ]

1.448
[Fp ]

110℃
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

liquid
[pka]

-5.68±0.60(Predicted)
[Appearance]

Colorless to off-white Solid-Liquid Mixture
[Optical Rotation]

[α]22/D -67.0°, c = 0.5 in methanol
[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
[SMILES]

N1(C(OC(C)(C)C)=O)C[C@@H](F)C[C@H]1C(OC)=O
Safety DataBack Directory
[WGK Germany ]

2
[HS Code ]

2933998090
Hazard InformationBack Directory
[Uses]

peptide synthesis
[reaction suitability]

reaction type: Boc solid-phase peptide synthesis
[Synthesis]

N-Boc-trans-4-Hydroxy-L-proline methyl ester

74844-91-0

N-Boc-cis-4-Fluoro-L-proline methyl ester

203866-16-4

General procedure for the synthesis of N-Boc-trans-4-hydroxy-L-proline methyl ester from N-Boc-trans-4-hydroxy-L-proline methyl ester: To a solution of N-Boc-trans-4-hydroxy-L-proline methyl ester (11 g, 44.84 mmol) in dichloromethane (200 mL) was added dropwise at -78 °C a solution of diethylamino sulfur trifluoride ( Et2NSF3, 8.85 mL, 67.3 mmol). After the dropwise addition was completed, the reaction mixture was continued to stir at -78°C for 2 hours, followed by slow warming to room temperature and stirring for 19 hours. Upon completion of the reaction, the reaction was quenched with aqueous ammonium chloride (100 mL). The reaction mixture was extracted with dichloromethane (100 mL x 3). The organic layers were combined, dried with anhydrous sodium sulfate and concentrated under reduced pressure. The residue was purified by silica gel column chromatography with petroleum ether/ethyl acetate (v/v=20/1) as eluent to afford N-tert-butoxycarbonyl-cis-4-fluoro-L-proline methyl ester as a light yellow solid (5.0 g, 70% yield). The structure of the compound was confirmed by the following spectral data: mass spectrum (ESI positive ion mode) m/z: 248.26 [M+H]+; NMR hydrogen spectrum (400 MHz, CDCl3) δ (ppm): 5.26 and 5.13 (double peaks, 1H), 4.55-4.41 (multiple peaks, 1H), 3.88-3.74 (multiple peaks, 1H), and 3.73 (single peak, 3H), 3.64-3.58 (multiple peaks, 1H), 2.52-2.44 (multiple peaks, 1H), 2.40-2.32 (multiple peaks, 1H), 1.42-1.47 (double peaks, 9H, J=20Hz).

[References]

[1] Patent: WO2014/19344, 2014, A1. Location in patent: Paragraph 00434
[2] Patent: WO2014/82380, 2014, A1. Location in patent: Paragraph 00403; 00404
[3] Patent: WO2014/82379, 2014, A1. Location in patent: Page/Page column 144; 145
[4] Patent: US2015/79028, 2015, A1. Location in patent: Paragraph 1061; 1062; 1063; 1064; 1065
[5] Patent: CN103880823, 2017, B. Location in patent: Paragraph 1003-1005
Spectrum DetailBack Directory
[Spectrum Detail]

N-Boc-cis-4-Fluoro-L-proline methyl ester(203866-16-4)1HNMR
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