ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

C22H23N3O6 — CID 661755

IUPACethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1
InChIInChI=1S/C22H23N3O6/c1-2-30-22(29)15-5-7-16(8-6-15)25-19(26)14-17(20(25)27)23-9-11-24(12-10-23)21(28)18-4-3-13-31-18/h3-8,13,17H,2,9-12,14H2,1H3
InChIKeyBEWMJAHFWGNBPA-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.55
Rot. Bonds5

About ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 661755) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID661755
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Nameethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1
InChIInChI=1S/C22H23N3O6/c1-2-30-22(29)15-5-7-16(8-6-15)25-19(26)14-17(20(25)27)23-9-11-24(12-10-23)21(28)18-4-3-13-31-18/h3-8,13,17H,2,9-12,14H2,1H3
InChIKeyBEWMJAHFWGNBPA-UHFFFAOYSA-N
XLogP1.55
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.55
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 ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 661755) is ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is BEWMJAHFWGNBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-2-30-22(29)15-5-7-16(8-6-15)25-19(26)14-17(20(25)27)23-9-11-24(12-10-23)21(28)18-4-3-13-31-18/h3-8,13,17H,2,9-12,14H2,1H3.
What are the key properties of ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 425.44 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 661755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).