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

C22H37NO4 — CID 22770547

IUPACethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
SMILESCCCCCC(=O)/C=C/C1CCC(=O)N1CCCCCC(C)C(=O)OCC
InChIInChI=1S/C22H37NO4/c1-4-6-8-12-20(24)15-13-19-14-16-21(25)23(19)17-10-7-9-11-18(3)22(26)27-5-2/h13,15,18-19H,4-12,14,16-17H2,1-3H3/b15-13+
InChIKeyJTQMOUZTZURVID-FYWRMAATSA-N
MW379.54 g/mol
LogP4.44
Rot. Bonds14

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

ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate (PubChem CID 22770547) has the molecular formula C22H37NO4 and a molecular weight of 379.54 g/mol. Its IUPAC name is ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
PubChem CID22770547
Molecular FormulaC22H37NO4
Molecular Weight379.54 g/mol
Exact Mass379.27
IUPAC Nameethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
SMILESCCCCCC(=O)/C=C/C1CCC(=O)N1CCCCCC(C)C(=O)OCC
InChIInChI=1S/C22H37NO4/c1-4-6-8-12-20(24)15-13-19-14-16-21(25)23(19)17-10-7-9-11-18(3)22(26)27-5-2/h13,15,18-19H,4-12,14,16-17H2,1-3H3/b15-13+
InChIKeyJTQMOUZTZURVID-FYWRMAATSA-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
Ethyl 2,2-difluoro-3-[1-[4-[methyl-[(6-oxocyclohexa-2,4-dien-1-yl)methyl]amino]butanoyl]pyrrolidin-2-yl]propanoate
CID 164114949
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate (CID 22770547) is ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate is CCCCCC(=O)/C=C/C1CCC(=O)N1CCCCCC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
The InChIKey is JTQMOUZTZURVID-FYWRMAATSA-N. The full InChI is InChI=1S/C22H37NO4/c1-4-6-8-12-20(24)15-13-19-14-16-21(25)23(19)17-10-7-9-11-18(3)22(26)27-5-2/h13,15,18-19H,4-12,14,16-17H2,1-3H3/b15-13+.
What are the key properties of ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
ethyl 2-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 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 22770547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).