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

C21H35NO4 — CID 154110224

IUPACethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
SMILESCCCCCC(=O)/C=C/C1CCC(=O)N1CCCCCCC(=O)OCC
InChIInChI=1S/C21H35NO4/c1-3-5-8-11-19(23)15-13-18-14-16-20(24)22(18)17-10-7-6-9-12-21(25)26-4-2/h13,15,18H,3-12,14,16-17H2,1-2H3/b15-13+
InChIKeyAHMWONZNKYSQBH-FYWRMAATSA-N
MW365.51 g/mol
LogP4.20
Rot. Bonds14

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

ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate (PubChem CID 154110224) has the molecular formula C21H35NO4 and a molecular weight of 365.51 g/mol. Its IUPAC name is ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
PubChem CID154110224
Molecular FormulaC21H35NO4
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Nameethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
SMILESCCCCCC(=O)/C=C/C1CCC(=O)N1CCCCCCC(=O)OCC
InChIInChI=1S/C21H35NO4/c1-3-5-8-11-19(23)15-13-18-14-16-20(24)22(18)17-10-7-6-9-12-21(25)26-4-2/h13,15,18H,3-12,14,16-17H2,1-2H3/b15-13+
InChIKeyAHMWONZNKYSQBH-FYWRMAATSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 54.20
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

propan-2-yl 7-[2-[(1E,6Z,8Z)-4,4-difluorodeca-1,6,8-trienyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 142838466
methyl 7-[3,3-difluoro-5-[(E)-oct-1-enyl]-2-oxopyrrolidin-1-yl]heptanoate
CID 144557359
tert-butyl 7-[2-[(E)-4,4-difluoro-3-oxodec-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 164134956
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
Tert-butyl 7-[2-(4,4-difluoro-3-oxodec-1-enyl)-5-oxopyrrolidin-1-yl]heptanoate
CID 162542233
methyl 7-[(2S)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate
CID 155806778
methyl 7-[(2R)-2-octyl-5-oxo-2H-pyrrol-1-yl]heptanoate
CID 155814432
7-[2-Oxo-6-((E)-3-oxo-oct-1-enyl)-piperidin-1-yl]-heptanoic acid methyl ester
CID 10384243
7-[2-[(E)-3-acetyloxyoct-1-enyl]-5-oxopyrrolidin-1-yl]-6-oxoheptanoic acid
CID 13366081
methyl 2-[4-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]butoxy]acetate
CID 20755518
ethyl 2-methyl-7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate
CID 22770547

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate (CID 154110224) is ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate is CCCCCC(=O)/C=C/C1CCC(=O)N1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
The InChIKey is AHMWONZNKYSQBH-FYWRMAATSA-N. The full InChI is InChI=1S/C21H35NO4/c1-3-5-8-11-19(23)15-13-18-14-16-20(24)22(18)17-10-7-6-9-12-21(25)26-4-2/h13,15,18H,3-12,14,16-17H2,1-2H3/b15-13+.
What are the key properties of ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate?
ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate has a molecular weight of 365.51 g/mol, XLogP of 4.20, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-oxo-5-[(E)-3-oxooct-1-enyl]pyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 154110224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).