3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione

C14H16N2O4 — CID 146526555

IUPAC3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione
SMILESC=C(/C=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)OC
InChIInChI=1S/C14H16N2O4/c1-9(20-2)3-4-10-7-8-16(14(10)19)11-5-6-12(17)15-13(11)18/h3-4,7,11H,1,5-6,8H2,2H3,(H,15,17,18)/b4-3-
InChIKeyLFLHHOHXQSYBLY-ARJAWSKDSA-N
MW276.29 g/mol
LogP0.28
Rot. Bonds4

About 3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione

3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione (PubChem CID 146526555) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione
PubChem CID146526555
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione
SMILESC=C(/C=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)OC
InChIInChI=1S/C14H16N2O4/c1-9(20-2)3-4-10-7-8-16(14(10)19)11-5-6-12(17)15-13(11)18/h3-4,7,11H,1,5-6,8H2,2H3,(H,15,17,18)/b4-3-
InChIKeyLFLHHOHXQSYBLY-ARJAWSKDSA-N
XLogP0.28
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione (CID 146526555) is 3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione is C=C(/C=C\C1=CCN(C2CCC(=O)NC2=O)C1=O)OC.
What is the InChIKey of 3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione?
The InChIKey is LFLHHOHXQSYBLY-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(20-2)3-4-10-7-8-16(14(10)19)11-5-6-12(17)15-13(11)18/h3-4,7,11H,1,5-6,8H2,2H3,(H,15,17,18)/b4-3-.
What are the key properties of 3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione?
3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione has a molecular weight of 276.29 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1Z)-3-methoxybuta-1,3-dienyl]-5-oxo-2H-pyrrol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 146526555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).