ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate

C10H13NO4 — CID 135490627

IUPACethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate
SMILESCCOC(=O)/C(C1=NC(=O)CC1)=C(\C)O
InChIInChI=1S/C10H13NO4/c1-3-15-10(14)9(6(2)12)7-4-5-8(13)11-7/h12H,3-5H2,1-2H3/b9-6+
InChIKeyPZJIHEYMVBOGAM-RMKNXTFCSA-N
MW211.22 g/mol
LogP1.14
Rot. Bonds3

About ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate

ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate (PubChem CID 135490627) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate
PubChem CID135490627
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Nameethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate
SMILESCCOC(=O)/C(C1=NC(=O)CC1)=C(\C)O
InChIInChI=1S/C10H13NO4/c1-3-15-10(14)9(6(2)12)7-4-5-8(13)11-7/h12H,3-5H2,1-2H3/b9-6+
InChIKeyPZJIHEYMVBOGAM-RMKNXTFCSA-N
XLogP1.14
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.14
H-Bond Donors ≤ 51
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 ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate (CID 135490627) is ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate is CCOC(=O)/C(C1=NC(=O)CC1)=C(\C)O.
What is the InChIKey of ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate?
The InChIKey is PZJIHEYMVBOGAM-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H13NO4/c1-3-15-10(14)9(6(2)12)7-4-5-8(13)11-7/h12H,3-5H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate?
ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate has a molecular weight of 211.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-(5-oxo-3,4-dihydropyrrol-2-yl)but-2-enoate is sourced from PubChem (CID 135490627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).