1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione

C20H19N3O6 — CID 2955817

IUPAC1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C20H19N3O6/c24-18-11-14(19(25)23(18)13-3-4-15-17(10-13)29-12-28-15)21-5-7-22(8-6-21)20(26)16-2-1-9-27-16/h1-4,9-10,14H,5-8,11-12H2
InChIKeyVIBTXOKSWZEOQK-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.10
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione

1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione (PubChem CID 2955817) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione
PubChem CID2955817
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione
SMILESO=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1
InChIInChI=1S/C20H19N3O6/c24-18-11-14(19(25)23(18)13-3-4-15-17(10-13)29-12-28-15)21-5-7-22(8-6-21)20(26)16-2-1-9-27-16/h1-4,9-10,14H,5-8,11-12H2
InChIKeyVIBTXOKSWZEOQK-UHFFFAOYSA-N
XLogP1.10
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione (CID 2955817) is 1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione is O=C(c1ccco1)N1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione?
The InChIKey is VIBTXOKSWZEOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c24-18-11-14(19(25)23(18)13-3-4-15-17(10-13)29-12-28-15)21-5-7-22(8-6-21)20(26)16-2-1-9-27-16/h1-4,9-10,14H,5-8,11-12H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione?
1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione has a molecular weight of 397.39 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 2955817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).