1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate

C11H13NO5 — CID 122487339

IUPAC1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OCC)C(=O)N1
InChIInChI=1S/C11H13NO5/c1-3-16-9(13)4-5-10(14)17-8-6-7(2)12-11(8)15/h4-5,8H,2-3,6H2,1H3,(H,12,15)/b5-4+
InChIKeyBIINQNSPUVAGRT-SNAWJCMRSA-N
MW239.23 g/mol
LogP0.05
Rot. Bonds4

About 1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate

1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate (PubChem CID 122487339) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
PubChem CID122487339
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate
SMILESC=C1CC(OC(=O)/C=C/C(=O)OCC)C(=O)N1
InChIInChI=1S/C11H13NO5/c1-3-16-9(13)4-5-10(14)17-8-6-7(2)12-11(8)15/h4-5,8H,2-3,6H2,1H3,(H,12,15)/b5-4+
InChIKeyBIINQNSPUVAGRT-SNAWJCMRSA-N
XLogP0.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate (CID 122487339) is 1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate is C=C1CC(OC(=O)/C=C/C(=O)OCC)C(=O)N1.
What is the InChIKey of 1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
The InChIKey is BIINQNSPUVAGRT-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13NO5/c1-3-16-9(13)4-5-10(14)17-8-6-7(2)12-11(8)15/h4-5,8H,2-3,6H2,1H3,(H,12,15)/b5-4+.
What are the key properties of 1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate?
1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate has a molecular weight of 239.23 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-(5-methylidene-2-oxopyrrolidin-3-yl) (E)-but-2-enedioate is sourced from PubChem (CID 122487339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).