ethyl 2-oxo-2-pyrrolidin-1-ylacetate

C8H13NO3 — CID 3413436

IUPACethyl 2-oxo-2-pyrrolidin-1-ylacetate
SMILESCCOC(=O)C(=O)N1CCCC1
InChIInChI=1S/C8H13NO3/c1-2-12-8(11)7(10)9-5-3-4-6-9/h2-6H2,1H3
InChIKeyBVDJTOBVOOGSIJ-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.17
Rot. Bonds1

About ethyl 2-oxo-2-pyrrolidin-1-ylacetate

ethyl 2-oxo-2-pyrrolidin-1-ylacetate (PubChem CID 3413436) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is ethyl 2-oxo-2-pyrrolidin-1-ylacetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-pyrrolidin-1-ylacetate
PubChem CID3413436
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameethyl 2-oxo-2-pyrrolidin-1-ylacetate
SMILESCCOC(=O)C(=O)N1CCCC1
InChIInChI=1S/C8H13NO3/c1-2-12-8(11)7(10)9-5-3-4-6-9/h2-6H2,1H3
InChIKeyBVDJTOBVOOGSIJ-UHFFFAOYSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-oxopyrrolidine-1-acetate
CID 109094
Ethyl Oxo(Piperidin-1-Yl)Acetate
CID 104406
Ethyl N,N-diethyloxamate
CID 138489
1-Pyrrolidineacetic acid, ethyl ester
CID 210996
Ethyl 2-[(2-ethoxy-2-oxoethyl)-methylamino]-2-oxoacetate
CID 14985599
Ethyl 2-oxo-2-(n,n-dipropylamino)acetate
CID 300609
Ethyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 60893933
4,4,4-Trifluorobut-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate
CID 139567672
3-Fluoroprop-2-ynyl 2-oxo-2-pyrrolidin-1-ylacetate
CID 139567730
[2-[(3R)-3-fluoropyrrolidin-1-yl]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 140765197
[2-[(3S)-3-fluoropyrrolidin-1-yl]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 140765198
(2-Oxo-2-pyrrolidin-1-ylethyl) 2,2,2-trifluoroacetate
CID 140890097

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-pyrrolidin-1-ylacetate?
The IUPAC name of ethyl 2-oxo-2-pyrrolidin-1-ylacetate (CID 3413436) is ethyl 2-oxo-2-pyrrolidin-1-ylacetate.
What is the SMILES notation for ethyl 2-oxo-2-pyrrolidin-1-ylacetate?
The canonical SMILES for ethyl 2-oxo-2-pyrrolidin-1-ylacetate is CCOC(=O)C(=O)N1CCCC1.
What is the InChIKey of ethyl 2-oxo-2-pyrrolidin-1-ylacetate?
The InChIKey is BVDJTOBVOOGSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-12-8(11)7(10)9-5-3-4-6-9/h2-6H2,1H3.
What are the key properties of ethyl 2-oxo-2-pyrrolidin-1-ylacetate?
ethyl 2-oxo-2-pyrrolidin-1-ylacetate has a molecular weight of 171.20 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-pyrrolidin-1-ylacetate is sourced from PubChem (CID 3413436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).