dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate

C13H20N2O5 — CID 57497945

IUPACdimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate
SMILESCOC(=O)/C=C(\CC(=O)N1CCN(C)CC1)C(=O)OC
InChIInChI=1S/C13H20N2O5/c1-14-4-6-15(7-5-14)11(16)8-10(13(18)20-3)9-12(17)19-2/h9H,4-8H2,1-3H3/b10-9+
InChIKeyMLOTYABAUWDVTH-MDZDMXLPSA-N
MW284.31 g/mol
LogP-0.58
Rot. Bonds4

About dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate

dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate (PubChem CID 57497945) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate
PubChem CID57497945
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Namedimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate
SMILESCOC(=O)/C=C(\CC(=O)N1CCN(C)CC1)C(=O)OC
InChIInChI=1S/C13H20N2O5/c1-14-4-6-15(7-5-14)11(16)8-10(13(18)20-3)9-12(17)19-2/h9H,4-8H2,1-3H3/b10-9+
InChIKeyMLOTYABAUWDVTH-MDZDMXLPSA-N
XLogP-0.58
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate (CID 57497945) is dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate is COC(=O)/C=C(\CC(=O)N1CCN(C)CC1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate?
The InChIKey is MLOTYABAUWDVTH-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-14-4-6-15(7-5-14)11(16)8-10(13(18)20-3)9-12(17)19-2/h9H,4-8H2,1-3H3/b10-9+.
What are the key properties of dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate?
dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate has a molecular weight of 284.31 g/mol, XLogP of -0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]but-2-enedioate is sourced from PubChem (CID 57497945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).