ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate

C20H31NO5 — CID 69355897

IUPACethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate
SMILESCCCCCC(=O)C=CC1CCC(=O)N1CC=CCOCC(=O)OCC
InChIInChI=1S/C20H31NO5/c1-3-5-6-9-18(22)12-10-17-11-13-19(23)21(17)14-7-8-15-25-16-20(24)26-4-2/h7-8,10,12,17H,3-6,9,11,13-16H2,1-2H3
InChIKeyJGQLIEAYGPAQBH-UHFFFAOYSA-N
MW365.47 g/mol
LogP2.82
Rot. Bonds13

About ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate

ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate (PubChem CID 69355897) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate
PubChem CID69355897
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Nameethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate
SMILESCCCCCC(=O)C=CC1CCC(=O)N1CC=CCOCC(=O)OCC
InChIInChI=1S/C20H31NO5/c1-3-5-6-9-18(22)12-10-17-11-13-19(23)21(17)14-7-8-15-25-16-20(24)26-4-2/h7-8,10,12,17H,3-6,9,11,13-16H2,1-2H3
InChIKeyJGQLIEAYGPAQBH-UHFFFAOYSA-N
XLogP2.82
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

{(Z)-4-[(R)-2-oxo-5-((E)-3-oxo-oct-1-enyl)-pyrrolidin-1-yl]-but-2-enyloxy}-acetic acid ethyl ester
CID 12132856
methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate
CID 20755518
{4-[(R)-2-Oxo-5-((E)-3-oxo-oct-1-enyl)-pyrrolidin-1-yl]-butoxy}-acetic acid methyl ester
CID 59984993
methyl 2-[4-[(5R)-2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]butoxy]acetate
CID 69354936
Methyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]butoxy]acetate
CID 69354940
ethyl 2-[4-[(5R)-2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate
CID 69355901
ethyl 2-[(Z)-4-[(5R)-2-methylidene-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate
CID 89343509
Ethyl 2-[4-[2-oxo-5-(3-oxooctylidene)pyrrolidin-1-yl]but-2-enoxy]acetate
CID 90806357
2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetic acid
CID 152607005
ethyl 2-[(Z)-4-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]but-2-enoxy]acetate;ethyl 2-[(Z)-4-[(5R)-2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]but-2-enoxy]acetate
CID 160394565
tert-butyl 2-[(E)-6-ethoxy-3,6-dioxohex-4-enyl]pyrrolidine-1-carboxylate
CID 177231539
ethyl (E)-6-[2-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-3-oxocyclopenten-1-yl]hex-2-enoate
CID 10315686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate?
The IUPAC name of ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate (CID 69355897) is ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate?
The canonical SMILES for ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate is CCCCCC(=O)C=CC1CCC(=O)N1CC=CCOCC(=O)OCC.
What is the InChIKey of ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate?
The InChIKey is JGQLIEAYGPAQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-3-5-6-9-18(22)12-10-17-11-13-19(23)21(17)14-7-8-15-25-16-20(24)26-4-2/h7-8,10,12,17H,3-6,9,11,13-16H2,1-2H3.
What are the key properties of ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate?
ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate has a molecular weight of 365.47 g/mol, XLogP of 2.82, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-oxo-5-(3-oxooct-1-enyl)pyrrolidin-1-yl]but-2-enoxy]acetate is sourced from PubChem (CID 69355897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).