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molecular formula C13H14N2O3 B8628011 2-[4-(Benzyloxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetamide CAS No. 113896-94-9

2-[4-(Benzyloxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl]acetamide

Cat. No. B8628011
M. Wt: 246.26 g/mol
InChI Key: CPMIVIBDTJGVDA-UHFFFAOYSA-N
Attention: For research use only. Not for human or veterinary use.
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Patent
US04849528

Procedure details

25.0 g of 4-benzyloxy-3-pyrrolin-2-on-1-yl acetic acid benzyl ester was dissolved in 500 ml of methanol and stirred at 40° C. with passing of gaseous NH3 for 5 hours. Then the reaction solution was evaporated and the residue was mixed with 50 ml of acetone. The precipitated crystals were filtered by suction and dried. 15.2 g of TLC pure product with a melting point of 174.5° to 175.5° C. was obtained. For the product:
Name
4-benzyloxy-3-pyrrolin-2-on-1-yl acetic acid benzyl ester
Quantity
25 g
Type
reactant
Reaction Step One
Quantity
500 mL
Type
solvent
Reaction Step One
Name
Quantity
0 (± 1) mol
Type
reactant
Reaction Step Two

Identifiers

REACTION_CXSMILES
C([O:8][C:9](=O)[CH2:10][N:11]1[CH2:15][C:14]([O:16][CH2:17][C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)=[CH:13][C:12]1=[O:24])C1C=CC=CC=1.[NH3:26]>CO>[CH2:17]([O:16][C:14]1[CH2:15][N:11]([CH2:10][C:9]([NH2:26])=[O:8])[C:12](=[O:24])[CH:13]=1)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1

Inputs

Step One
Name
4-benzyloxy-3-pyrrolin-2-on-1-yl acetic acid benzyl ester
Quantity
25 g
Type
reactant
Smiles
C(C1=CC=CC=C1)OC(CN1C(C=C(C1)OCC1=CC=CC=C1)=O)=O
Name
Quantity
500 mL
Type
solvent
Smiles
CO
Step Two
Name
Quantity
0 (± 1) mol
Type
reactant
Smiles
N

Conditions

Other
Conditions are dynamic
1
Details
See reaction.notes.procedure_details.

Workups

CUSTOM
Type
CUSTOM
Details
Then the reaction solution was evaporated
ADDITION
Type
ADDITION
Details
the residue was mixed with 50 ml of acetone
FILTRATION
Type
FILTRATION
Details
The precipitated crystals were filtered by suction
CUSTOM
Type
CUSTOM
Details
dried
CUSTOM
Type
CUSTOM
Details
15.2 g of TLC pure product with a melting point of 174.5° to 175.5° C. was obtained

Outcomes

Product
Name
Type
Smiles
C(C1=CC=CC=C1)OC1=CC(N(C1)CC(=O)N)=O

Source

Source
Open Reaction Database (ORD)
Description
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks.
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