ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate

C22H37NO4 — CID 22770550

IUPACethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
SMILESCCCCCC(=O)/C=C/C1CCC(=O)N1CCC(C)CCCC(=O)OCC
InChIInChI=1S/C22H37NO4/c1-4-6-7-10-20(24)14-12-19-13-15-21(25)23(19)17-16-18(3)9-8-11-22(26)27-5-2/h12,14,18-19H,4-11,13,15-17H2,1-3H3/b14-12+
InChIKeyOTKHXGPQGHIAAH-WYMLVPIESA-N
MW379.54 g/mol
LogP4.44
Rot. Bonds14

About ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate

ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate (PubChem CID 22770550) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
PubChem CID22770550
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Nameethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
SMILESCCCCCC(=O)/C=C/C1CCC(=O)N1CCC(C)CCCC(=O)OCC
InChIInChI=1S/C22H37NO4/c1-4-6-7-10-20(24)14-12-19-13-15-21(25)23(19)17-16-18(3)9-8-11-22(26)27-5-2/h12,14,18-19H,4-11,13,15-17H2,1-3H3/b14-12+
InChIKeyOTKHXGPQGHIAAH-WYMLVPIESA-N
XLogP4.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.54
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 7-[(5R)-3,3-difluoro-5-[(E,4S)-4-methyl-3-oxonon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 90025709
methyl 7-((5R)-3,3-difluoro-5-((E)-4-methyl-3-oxooct-1-en-6-yn-1-yl)-2-oxopyrrolidin-1-yl)heptanoate
CID 90054438
methyl 7-[3,3-difluoro-5-[(E)-4-methyl-3-oxonon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 118160154
methyl 7-[(5R)-3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123490679
Methyl 7-[3,3-difluoro-5-(4-methyl-3-oxooct-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123770723
Methyl 7-[3,3-difluoro-5-(4-methyl-3-oxonon-1-en-6-ynyl)-2-oxopyrrolidin-1-yl]heptanoate
CID 123951940
methyl 7-[3,3-difluoro-5-[(E)-4-methyl-3-oxooct-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 146621729
tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 164134956
methyl 7-[(5R)-3,3-difluoro-5-[(4S)-4-methyl-3-oxonon-1-en-6-ynyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 173533701
ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
ethyl 4-[(6Z,9Z,10aS)-5-oxo-2,3,8,10a-tetrahydro-1H-pyrrolo[1,2-a]azocin-7-yl]butanoate
CID 135055364
tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxooct-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 13025451

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate (CID 22770550) is ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate is CCCCCC(=O)/C=C/C1CCC(=O)N1CCC(C)CCCC(=O)OCC.
What is the InChIKey of ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
The InChIKey is OTKHXGPQGHIAAH-WYMLVPIESA-N. The full InChI is InChI=1S/C22H37NO4/c1-4-6-7-10-20(24)14-12-19-13-15-21(25)23(19)17-16-18(3)9-8-11-22(26)27-5-2/h12,14,18-19H,4-11,13,15-17H2,1-3H3/b14-12+.
What are the key properties of ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate has a molecular weight of 379.54 g/mol, XLogP of 4.44, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 22770550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).