ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate

C16H21NO3 — CID 83855347

IUPACethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C)C(C)(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO3/c1-4-20-15(19)13-11-17(3)16(2,14(13)18)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyAYERLMXNNARNOI-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.68
Rot. Bonds4

About ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate

ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate (PubChem CID 83855347) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate
PubChem CID83855347
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CN(C)C(C)(Cc2ccccc2)C1=O
InChIInChI=1S/C16H21NO3/c1-4-20-15(19)13-11-17(3)16(2,14(13)18)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3
InChIKeyAYERLMXNNARNOI-UHFFFAOYSA-N
XLogP1.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-1-benzyl-5,5-difluoro-4-oxopiperidine-3-carboxylate
CID 86328916
ethyl 1-benzyl-5-methoxy-4-oxopiperidine-3-carboxylate
CID 59314770
ethyl (3R,5R)-1-methyl-4-oxo-5-phenylpiperidine-3-carboxylate
CID 92859017
ethyl 1-benzoyl-6,6-dimethyl-4-oxopiperidine-3-carboxylate
CID 118991717
ethyl 3-benzoyl-2-oxocyclopentane-1-carboxylate
CID 22897624
ethyl 1'-methyl-4'-oxospiro[1,2-dihydroindene-3,6'-piperidine]-3'-carboxylate
CID 170366692
benzyl (3S,5E)-5-(2-ethoxy-2-oxoethylidene)-1-methyl-2-oxopyrrolidine-3-carboxylate
CID 101011307
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
1-O-benzyl 3-O-ethyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 70453490
ethyl 3-benzyl-3-ethyl-5-oxopyrrolidine-2-carboxylate
CID 105360076
ethyl 1-benzyl-2-oxopiperidine-3-carboxylate;hydrochloride
CID 70449395
ethyl 1-benzyl-2-oxo-5-phenylpyrrolidine-3-carboxylate
CID 15314819

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate (CID 83855347) is ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CN(C)C(C)(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate?
The InChIKey is AYERLMXNNARNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-20-15(19)13-11-17(3)16(2,14(13)18)10-12-8-6-5-7-9-12/h5-9,13H,4,10-11H2,1-3H3.
What are the key properties of ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate?
ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-1,5-dimethyl-4-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 83855347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).