methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate

C14H23NO4 — CID 68652459

IUPACmethyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate
SMILESCCOC1CCC(=O)N1CCCCC=CC(=O)OC
InChIInChI=1S/C14H23NO4/c1-3-19-13-10-9-12(16)15(13)11-7-5-4-6-8-14(17)18-2/h6,8,13H,3-5,7,9-11H2,1-2H3
InChIKeyQAMFUZQEYHPLAV-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.87
Rot. Bonds8

About methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate

methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate (PubChem CID 68652459) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate.

Molecular Properties

Compound Namemethyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate
PubChem CID68652459
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Namemethyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate
SMILESCCOC1CCC(=O)N1CCCCC=CC(=O)OC
InChIInChI=1S/C14H23NO4/c1-3-19-13-10-9-12(16)15(13)11-7-5-4-6-8-14(17)18-2/h6,8,13H,3-5,7,9-11H2,1-2H3
InChIKeyQAMFUZQEYHPLAV-UHFFFAOYSA-N
XLogP1.87
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.87
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 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate?
The IUPAC name of methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate (CID 68652459) is methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate.
What is the SMILES notation for methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate?
The canonical SMILES for methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate is CCOC1CCC(=O)N1CCCCC=CC(=O)OC.
What is the InChIKey of methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate?
The InChIKey is QAMFUZQEYHPLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-3-19-13-10-9-12(16)15(13)11-7-5-4-6-8-14(17)18-2/h6,8,13H,3-5,7,9-11H2,1-2H3.
What are the key properties of methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate?
methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate has a molecular weight of 269.34 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-ethoxy-5-oxopyrrolidin-1-yl)hept-2-enoate is sourced from PubChem (CID 68652459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).