ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate

C9H15NO3 — CID 135020892

IUPACethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(CC)C1=O
InChIInChI=1S/C9H15NO3/c1-3-10-6-5-7(8(10)11)9(12)13-4-2/h7H,3-6H2,1-2H3
InChIKeyAVVGOKQSJGKZMR-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.42
Rot. Bonds3

About ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate

ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 135020892) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate
PubChem CID135020892
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(CC)C1=O
InChIInChI=1S/C9H15NO3/c1-3-10-6-5-7(8(10)11)9(12)13-4-2/h7H,3-6H2,1-2H3
InChIKeyAVVGOKQSJGKZMR-UHFFFAOYSA-N
XLogP0.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-5-oxo-pyrrolidine-3-carboxylic acid methyl ester
CID 108402
Ethyl 1,3-dimethyl-2-oxo-3-pyrrolidinecarboxylate
CID 268110
1-tert-Butyl 3-ethyl 4-oxopyrrolidine-1,3-dicarboxylate
CID 10868942
Ethyl 2-oxopyrrolidine-3-carboxylate
CID 12699000
Methyl 1-ethyl-5-oxopyrrolidine-3-carboxylate
CID 17389893
Ethyl 3-methyl-2-oxopyrrolidine-3-carboxylate
CID 12677530
1-Methyl-2-oxopyrrolidine-3-carboxylic acid
CID 14876689
1,3-Di-t-butyl 2-oxopyrrolidine-1,3-dicarboxylate
CID 102250587
methyl (3R)-1-methyl-5-oxopyrrolidine-3-carboxylate
CID 40574462
N-butyl-2-oxooxolane-3-carboxamide
CID 56935690
N-hexyl-N-methyl-2-oxooxolane-3-carboxamide
CID 57391008
N-butyl-N-methyl-2-oxooxolane-3-carboxamide
CID 57392801

Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate (CID 135020892) is ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1CCN(CC)C1=O.
What is the InChIKey of ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is AVVGOKQSJGKZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-3-10-6-5-7(8(10)11)9(12)13-4-2/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate?
ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 135020892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).