tert-Butyl 3-((isopropylamino)methyl)pyrrolidine-1-carboxylate

Base Information

• Chemical Name: tert-Butyl 3-((isopropylamino)methyl)pyrrolidine-1-carboxylate
• CAS No.: 1303967-33-0
• Molecular Formula: C₁₃H₂₆N₂O₂
• Molecular Weight: 242.362
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID80693550
• Mol file: 1303967-33-0.mol

Synonyms:1303967-33-0;tert-Butyl 3-((isopropylamino)methyl)pyrrolidine-1-carboxylate;3-(Isopropylamino-methyl)-pyrrolidine-1-carboxylic acid tert-butyl ester;tert-butyl 3-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate;SCHEMBL14720394;DTXSID80693550;FGWZXFPNZRIDFK-UHFFFAOYSA-N;MFCD11520637;AKOS015907220;AM91697;BS-14887;1-Boc-3-(isopropylamino-methyl)pyrrolidine;CS-0154183;D82309;tert-Butyl3-((isopropylamino)methyl)pyrrolidine-1-carboxylate;tert-Butyl 3-{[(propan-2-yl)amino]methyl}pyrrolidine-1-carboxylate

Chemical Property of tert-Butyl 3-((isopropylamino)methyl)pyrrolidine-1-carboxylate

Chemical Property:

• Boiling Point: 311.1±15.0 °C(Predicted)
• PKA: 10.45±0.20(Predicted)
• PSA: 41.57000
• Density: 0.982±0.06 g/cm3(Predicted)
• LogP: 2.57020
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 242.199428076
• Heavy Atom Count: 17
• Complexity: 259

Purity/Quality:

97% ^*data from raw suppliers

tert-Butyl3-((isopropylamino)methyl)pyrrolidine-1-carboxylate 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NCC1CCN(C1)C(=O)OC(C)(C)C

Technology Process of tert-Butyl 3-((isopropylamino)methyl)pyrrolidine-1-carboxylate

There total 5 articles about tert-Butyl 3-((isopropylamino)methyl)pyrrolidine-1-carboxylate 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:

acetone (67-64-1) + tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate (270912-72-6) → 1-dimethylethyl 3(RS)-{[(1-methylethyl)amino]methyl}-1-pyrrolidinecarboxylate (1303967-33-0)

Guidance literature:

acetone; tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate; In 1,2-dichloro-ethane; for 18h;

With sodium tris(acetoxy)borohydride; In 1,2-dichloro-ethane; for 18h;

With methanol; In 1,2-dichloro-ethane;

Reference yield:

C-(1-benzyl-pyrrolidin-3-yl)-methylamine (93138-61-5) → 1-dimethylethyl 3(RS)-{[(1-methylethyl)amino]methyl}-1-pyrrolidinecarboxylate (1303967-33-0)

Guidance literature:

Multi-step reaction with 5 steps

1.1: dichloromethane / 12 h / 0 - 20 °C

2.1: palladium 10% on activated carbon; hydrogen; palladium(II) hydroxide; acetic acid / methanol / 48 h / 20 °C

3.1: triethylamine / methanol / 0.5 h / 0 °C

3.2: 24 h / 0 - 20 °C

4.1: sodium hydroxide / methanol; water / 3 h / 20 °C

5.1: 1,2-dichloro-ethane / 18 h

5.2: 18 h

With palladium 10% on activated carbon; hydrogen; palladium(II) hydroxide; acetic acid; triethylamine; sodium hydroxide; In methanol; dichloromethane; water; 1,2-dichloro-ethane;

Reference yield:

2,2,2-trifluoro-N-{[(3RS)-1-(phenylmethyl)-3-pyrrolidinyl]methyl}acetamide (849632-74-2) → 1-dimethylethyl 3(RS)-{[(1-methylethyl)amino]methyl}-1-pyrrolidinecarboxylate (1303967-33-0)

Guidance literature:

Multi-step reaction with 4 steps

1.1: palladium 10% on activated carbon; hydrogen; palladium(II) hydroxide; acetic acid / methanol / 48 h / 20 °C

2.1: triethylamine / methanol / 0.5 h / 0 °C

2.2: 24 h / 0 - 20 °C

3.1: sodium hydroxide / methanol; water / 3 h / 20 °C

4.1: 1,2-dichloro-ethane / 18 h

4.2: 18 h

With palladium 10% on activated carbon; hydrogen; palladium(II) hydroxide; acetic acid; triethylamine; sodium hydroxide; In methanol; water; 1,2-dichloro-ethane;

upstream raw materials:

acetone

tert-butyl 3-(aminomethyl)pyrrolidine-1-carboxylate

C-(1-benzyl-pyrrolidin-3-yl)-methylamine

2,2,2-trifluoro-N-{[(3RS)-1-(phenylmethyl)-3-pyrrolidinyl]methyl}acetamide

Downstream raw materials:

N-{[(3RS)-1-cyclopropylcarbonyl-3-pyrrolidinyl]methyl}-N-(1-methylethyl)-4-biphenylcarboxamide

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