(Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid

C10H13NO4 — CID 151312093

IUPAC(Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)O/C=C/C1CCNC1
InChIInChI=1S/C10H13NO4/c12-9(13)1-2-10(14)15-6-4-8-3-5-11-7-8/h1-2,4,6,8,11H,3,5,7H2,(H,12,13)/b2-1-,6-4+
InChIKeyOEQLNPJVNIYJSD-GEZXTYQDSA-N
MW211.22 g/mol
LogP0.29
Rot. Bonds4

About (Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid

(Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid (PubChem CID 151312093) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid
PubChem CID151312093
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)O/C=C/C1CCNC1
InChIInChI=1S/C10H13NO4/c12-9(13)1-2-10(14)15-6-4-8-3-5-11-7-8/h1-2,4,6,8,11H,3,5,7H2,(H,12,13)/b2-1-,6-4+
InChIKeyOEQLNPJVNIYJSD-GEZXTYQDSA-N
XLogP0.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid (CID 151312093) is (Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid is O=C(O)/C=C\C(=O)O/C=C/C1CCNC1.
What is the InChIKey of (Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid?
The InChIKey is OEQLNPJVNIYJSD-GEZXTYQDSA-N. The full InChI is InChI=1S/C10H13NO4/c12-9(13)1-2-10(14)15-6-4-8-3-5-11-7-8/h1-2,4,6,8,11H,3,5,7H2,(H,12,13)/b2-1-,6-4+.
What are the key properties of (Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid?
(Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[(E)-2-pyrrolidin-3-ylethenoxy]but-2-enoic acid is sourced from PubChem (CID 151312093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).