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

C21H21N3O6 — CID 660075

IUPACmethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1
InChIInChI=1S/C21H21N3O6/c1-29-21(28)14-4-6-15(7-5-14)24-18(25)13-16(19(24)26)22-8-10-23(11-9-22)20(27)17-3-2-12-30-17/h2-7,12,16H,8-11,13H2,1H3
InChIKeyPSNFIVWDVFPSSZ-UHFFFAOYSA-N
MW411.41 g/mol
LogP1.16
Rot. Bonds4

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

methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 660075) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID660075
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Namemethyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1
InChIInChI=1S/C21H21N3O6/c1-29-21(28)14-4-6-15(7-5-14)24-18(25)13-16(19(24)26)22-8-10-23(11-9-22)20(27)17-3-2-12-30-17/h2-7,12,16H,8-11,13H2,1H3
InChIKeyPSNFIVWDVFPSSZ-UHFFFAOYSA-N
XLogP1.16
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 51.16
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 methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 660075) is methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2C(=O)CC(N3CCN(C(=O)c4ccco4)CC3)C2=O)cc1.
What is the InChIKey of methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is PSNFIVWDVFPSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-29-21(28)14-4-6-15(7-5-14)24-18(25)13-16(19(24)26)22-8-10-23(11-9-22)20(27)17-3-2-12-30-17/h2-7,12,16H,8-11,13H2,1H3.
What are the key properties of methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate?
methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 411.41 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 660075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).