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

C12H19NO4 — CID 101203270

IUPACmethyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate
SMILESCCOC1CCC(=O)N1CC/C=C/C(=O)OC
InChIInChI=1S/C12H19NO4/c1-3-17-11-8-7-10(14)13(11)9-5-4-6-12(15)16-2/h4,6,11H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyXWBRPCKOUJOKPH-GQCTYLIASA-N
MW241.29 g/mol
LogP1.09
Rot. Bonds6

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

methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate (PubChem CID 101203270) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate
PubChem CID101203270
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate
SMILESCCOC1CCC(=O)N1CC/C=C/C(=O)OC
InChIInChI=1S/C12H19NO4/c1-3-17-11-8-7-10(14)13(11)9-5-4-6-12(15)16-2/h4,6,11H,3,5,7-9H2,1-2H3/b6-4+
InChIKeyXWBRPCKOUJOKPH-GQCTYLIASA-N
XLogP1.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate?
The IUPAC name of methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate (CID 101203270) is methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate.
What is the SMILES notation for methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate?
The canonical SMILES for methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate is CCOC1CCC(=O)N1CC/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate?
The InChIKey is XWBRPCKOUJOKPH-GQCTYLIASA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-17-11-8-7-10(14)13(11)9-5-4-6-12(15)16-2/h4,6,11H,3,5,7-9H2,1-2H3/b6-4+.
What are the key properties of methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate?
methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(2-ethoxy-5-oxopyrrolidin-1-yl)pent-2-enoate is sourced from PubChem (CID 101203270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).