methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate

C13H21NO4 — CID 68652665

IUPACmethyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate
SMILESCCOC1CCC(=O)N1CCC/C=C/C(=O)OC
InChIInChI=1S/C13H21NO4/c1-3-18-12-9-8-11(15)14(12)10-6-4-5-7-13(16)17-2/h5,7,12H,3-4,6,8-10H2,1-2H3/b7-5+
InChIKeyTUTWHFMGAOLFBE-FNORWQNLSA-N
MW255.31 g/mol
LogP1.48
Rot. Bonds7

About methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate

methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate (PubChem CID 68652665) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate
PubChem CID68652665
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate
SMILESCCOC1CCC(=O)N1CCC/C=C/C(=O)OC
InChIInChI=1S/C13H21NO4/c1-3-18-12-9-8-11(15)14(12)10-6-4-5-7-13(16)17-2/h5,7,12H,3-4,6,8-10H2,1-2H3/b7-5+
InChIKeyTUTWHFMGAOLFBE-FNORWQNLSA-N
XLogP1.48
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate?
The IUPAC name of methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate (CID 68652665) is methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate.
What is the SMILES notation for methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate?
The canonical SMILES for methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate is CCOC1CCC(=O)N1CCC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate?
The InChIKey is TUTWHFMGAOLFBE-FNORWQNLSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-18-12-9-8-11(15)14(12)10-6-4-5-7-13(16)17-2/h5,7,12H,3-4,6,8-10H2,1-2H3/b7-5+.
What are the key properties of methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate?
methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate has a molecular weight of 255.31 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-(2-ethoxy-5-oxopyrrolidin-1-yl)hex-2-enoate is sourced from PubChem (CID 68652665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).