(E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid

C9H9NO5 — CID 122487348

IUPAC(E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid
SMILESC=C1CC(OC(=O)/C=C/C(=O)O)C(=O)N1
InChIInChI=1S/C9H9NO5/c1-5-4-6(9(14)10-5)15-8(13)3-2-7(11)12/h2-3,6H,1,4H2,(H,10,14)(H,11,12)/b3-2+
InChIKeyIRMABIKJLILXDO-NSCUHMNNSA-N
MW211.17 g/mol
LogP-0.43
Rot. Bonds3

About (E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid

(E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid (PubChem CID 122487348) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is (E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid
PubChem CID122487348
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name(E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid
SMILESC=C1CC(OC(=O)/C=C/C(=O)O)C(=O)N1
InChIInChI=1S/C9H9NO5/c1-5-4-6(9(14)10-5)15-8(13)3-2-7(11)12/h2-3,6H,1,4H2,(H,10,14)(H,11,12)/b3-2+
InChIKeyIRMABIKJLILXDO-NSCUHMNNSA-N
XLogP-0.43
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
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 (E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid (CID 122487348) is (E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid is C=C1CC(OC(=O)/C=C/C(=O)O)C(=O)N1.
What is the InChIKey of (E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid?
The InChIKey is IRMABIKJLILXDO-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9NO5/c1-5-4-6(9(14)10-5)15-8(13)3-2-7(11)12/h2-3,6H,1,4H2,(H,10,14)(H,11,12)/b3-2+.
What are the key properties of (E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid?
(E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid has a molecular weight of 211.17 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-methylidene-2-oxopyrrolidin-3-yl)oxy-4-oxobut-2-enoic acid is sourced from PubChem (CID 122487348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).