(S)-tert-butyl 2-(pyrrolidin-2-yl)acetate

Base Information

• Chemical Name: (S)-tert-butyl 2-(pyrrolidin-2-yl)acetate
• CAS No.: 104553-43-7
• Molecular Formula: C₁₀H₁₉NO₂
• Molecular Weight: 185.266
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID30455761
• Nikkaji Number: J832.410G
• Wikidata: Q72505263
• Mol file: 104553-43-7.mol

Synonyms:104553-43-7;(S)-tert-butyl 2-(pyrrolidin-2-yl)acetate;(S)-PYRROLIDIN-2-YL-ACETIC ACID TERT-BUTYL ESTER;Tert-butyl 2-[(2S)-pyrrolidin-2-yl]acetate;(S)-tert-Butyl2-(pyrrolidin-2-yl)acetate;tert-Butyl [(2S)-pyrrolidin-2-yl]acetate;DTXSID30455761;MFCD06738879;AKOS006294126;CS-0005398;(S)-Pyrrolidin-2-yl-acetic acid t-butyl ester;EN300-6386687;(2S)-Pyrrolidine-2alpha-acetic acid tert-butyl ester

Chemical Property of (S)-tert-butyl 2-(pyrrolidin-2-yl)acetate

Chemical Property:

• Vapor Pressure: 0.043mmHg at 25°C
• Refractive Index: 1.448
• Boiling Point: 238.129°C at 760 mmHg
• PKA: 10.00±0.10(Predicted)
• Flash Point: 97.817°C
• PSA: 38.33000
• Density: 0.966g/cm³
• LogP: 1.79900
• Storage Temp.: 2-8°C
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 185.141578849
• Heavy Atom Count: 13
• Complexity: 184

Purity/Quality:

97% ^*data from raw suppliers

(S)-Pyrrolidin-2-yl-aceticAcidtert-ButylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)OC(=O)CC1CCCN1
• Isomeric SMILES: CC(C)(C)OC(=O)C[C@@H]1CCCN1

Technology Process of (S)-tert-butyl 2-(pyrrolidin-2-yl)acetate

There total 12 articles about (S)-tert-butyl 2-(pyrrolidin-2-yl)acetate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 96.0%

tert-butyl (3S,αS)-3-(N-benzyl-(α-methylbenzyl)amino)-6-oxohexanoate (852052-45-0) → (2S,αS)-tert-butyl pyrrolidin-2-yl-acetate (104553-43-7)

Guidance literature:

With hydrogen; palladium dihydroxide; In methanol; for 16h; under 3800 Torr;

DOI:10.1039/b500223k

Reference yield: 92.0%

(2S,αS)-tert-butyl 1-(N-α-methylbenzylamino)-pyrrolidin-2-yl-acetate (468071-50-3) → (2S,αS)-tert-butyl pyrrolidin-2-yl-acetate (104553-43-7)

Guidance literature:

With hydrogen; acetic acid; palladium dihydroxide; In methanol; at 20 ℃; under 760 Torr;

DOI:10.1055/s-2002-32580

Reference yield:

tert-butyl-(E)-6-hydroxyhex-2-enoate (852052-53-0) → (2S,αS)-tert-butyl pyrrolidin-2-yl-acetate (104553-43-7)

Guidance literature:

Multi-step reaction with 3 steps

1.1: n-BuLi / tetrahydrofuran / 0.5 h / -78 °C

1.2: 79 percent / tetrahydrofuran / 2 h / -78 °C

2.1: 87 percent / oxalyl chloride; DMSO; Et₃N / CH₂Cl₂ / 1.33 h / -78 - 20 °C

3.1: 96 percent / H₂ / Pd(OH)2/C / methanol / 16 h / 3800 Torr

With n-butyllithium; oxalyl dichloride; hydrogen; dimethyl sulfoxide; triethylamine; palladium dihydroxide; In tetrahydrofuran; methanol; dichloromethane; 2.1: Swern oxidation;

DOI:10.1039/b500223k

upstream raw materials:

(2S,αS)-tert-butyl 1-(N-α-methylbenzylamino)-pyrrolidin-2-yl-acetate

tert-butyl (3S,αS)-3-(N-benzyl-(α-methylbenzyl)amino)-6-oxohexanoate

(E)-6-oxo-hex-2-enoic acid tert-butyl ester

tert-butyl-(3S,αS)-3-(N-benzyl-N-(α-methylbenzyl)amino)-6-hydroxyhexanoate

Downstream raw materials:

(S)-2-(pyrrolidin-2-yl)acetic acid

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