4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid

C15H24N2O3 — CID 68792511

IUPAC4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid
SMILESC=CN1CCC(C=C(CCN(CC)CC)C(=O)O)C1=O
InChIInChI=1S/C15H24N2O3/c1-4-16(5-2)9-7-13(15(19)20)11-12-8-10-17(6-3)14(12)18/h6,11-12H,3-5,7-10H2,1-2H3,(H,19,20)
InChIKeyQCOAAPOWPJZJLO-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.72
Rot. Bonds8

About 4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid

4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid (PubChem CID 68792511) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid
PubChem CID68792511
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid
SMILESC=CN1CCC(C=C(CCN(CC)CC)C(=O)O)C1=O
InChIInChI=1S/C15H24N2O3/c1-4-16(5-2)9-7-13(15(19)20)11-12-8-10-17(6-3)14(12)18/h6,11-12H,3-5,7-10H2,1-2H3,(H,19,20)
InChIKeyQCOAAPOWPJZJLO-UHFFFAOYSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid?
The IUPAC name of 4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid (CID 68792511) is 4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid.
What is the SMILES notation for 4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid?
The canonical SMILES for 4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid is C=CN1CCC(C=C(CCN(CC)CC)C(=O)O)C1=O.
What is the InChIKey of 4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid?
The InChIKey is QCOAAPOWPJZJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-16(5-2)9-7-13(15(19)20)11-12-8-10-17(6-3)14(12)18/h6,11-12H,3-5,7-10H2,1-2H3,(H,19,20).
What are the key properties of 4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid?
4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid has a molecular weight of 280.37 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2-[(1-ethenyl-2-oxopyrrolidin-3-yl)methylidene]butanoic acid is sourced from PubChem (CID 68792511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).