1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate

C17H20N2O7 — CID 24820038

IUPAC1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H20N2O7/c1-2-24-15(21)5-6-16(22)26-12-14(20)18-7-9-19(10-8-18)17(23)13-4-3-11-25-13/h3-6,11H,2,7-10,12H2,1H3/b6-5+
InChIKeyWZLQYSFWQFVFDL-AATRIKPKSA-N
MW364.35 g/mol
LogP0.23
Rot. Bonds6

About 1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate

1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate (PubChem CID 24820038) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate
PubChem CID24820038
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H20N2O7/c1-2-24-15(21)5-6-16(22)26-12-14(20)18-7-9-19(10-8-18)17(23)13-4-3-11-25-13/h3-6,11H,2,7-10,12H2,1H3/b6-5+
InChIKeyWZLQYSFWQFVFDL-AATRIKPKSA-N
XLogP0.23
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate?
The IUPAC name of 1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate (CID 24820038) is 1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate.
What is the SMILES notation for 1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate?
The canonical SMILES for 1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate?
The InChIKey is WZLQYSFWQFVFDL-AATRIKPKSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-2-24-15(21)5-6-16(22)26-12-14(20)18-7-9-19(10-8-18)17(23)13-4-3-11-25-13/h3-6,11H,2,7-10,12H2,1H3/b6-5+.
What are the key properties of 1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate?
1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate has a molecular weight of 364.35 g/mol, XLogP of 0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (E)-but-2-enedioate is sourced from PubChem (CID 24820038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).