2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid

C14H15NO4 — CID 174437161

IUPAC2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)C1CCCN1c1ccccc1
InChIInChI=1S/C14H15NO4/c16-12(9-13(17)14(18)19)11-7-4-8-15(11)10-5-2-1-3-6-10/h1-3,5-6,9,11,17H,4,7-8H2,(H,18,19)
InChIKeyDZUGGIWSNYSSAC-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.75
Rot. Bonds4

About 2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid

2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid (PubChem CID 174437161) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid
PubChem CID174437161
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid
SMILESO=C(O)C(O)=CC(=O)C1CCCN1c1ccccc1
InChIInChI=1S/C14H15NO4/c16-12(9-13(17)14(18)19)11-7-4-8-15(11)10-5-2-1-3-6-10/h1-3,5-6,9,11,17H,4,7-8H2,(H,18,19)
InChIKeyDZUGGIWSNYSSAC-UHFFFAOYSA-N
XLogP1.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.75
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 2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid?
The IUPAC name of 2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid (CID 174437161) is 2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid?
The canonical SMILES for 2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid is O=C(O)C(O)=CC(=O)C1CCCN1c1ccccc1.
What is the InChIKey of 2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid?
The InChIKey is DZUGGIWSNYSSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-12(9-13(17)14(18)19)11-7-4-8-15(11)10-5-2-1-3-6-10/h1-3,5-6,9,11,17H,4,7-8H2,(H,18,19).
What are the key properties of 2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid?
2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-oxo-4-(1-phenylpyrrolidin-2-yl)but-2-enoic acid is sourced from PubChem (CID 174437161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).