ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate

C12H20N2O3 — CID 10466824

IUPACethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)C(=O)N1CCN(C)CC1
InChIInChI=1S/C12H20N2O3/c1-4-10(12(16)17-5-2)11(15)14-8-6-13(3)7-9-14/h4H,5-9H2,1-3H3/b10-4+
InChIKeyOFTGDEQFNSUIHJ-ONNFQVAWSA-N
MW240.30 g/mol
LogP0.27
Rot. Bonds3

About ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate

ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate (PubChem CID 10466824) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate
PubChem CID10466824
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate
SMILESC/C=C(/C(=O)OCC)C(=O)N1CCN(C)CC1
InChIInChI=1S/C12H20N2O3/c1-4-10(12(16)17-5-2)11(15)14-8-6-13(3)7-9-14/h4H,5-9H2,1-3H3/b10-4+
InChIKeyOFTGDEQFNSUIHJ-ONNFQVAWSA-N
XLogP0.27
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoacetate
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diethyl 2-ethylidene-3-oxobutanedioate
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ethyl (2Z)-2-ethylidene-3-oxopentanoate
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ethyl 2-(4-cyclopropylpiperazin-1-yl)-2-oxoacetate
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diethyl 2-[[4-(4-methylpiperazin-1-yl)anilino]methylidene]propanedioate
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ethyl 2-(4-aminopiperidin-1-yl)-2-oxoacetate
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ethyl (E)-3-(4-methylpiperazin-1-yl)prop-2-enoate
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ethyl 2-(3-ethyl-4-methylpiperazin-1-yl)-2-oxoacetate
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ethyl N-[2-[[(Z)-2-cyano-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate?
The IUPAC name of ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate (CID 10466824) is ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate?
The canonical SMILES for ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate is C/C=C(/C(=O)OCC)C(=O)N1CCN(C)CC1.
What is the InChIKey of ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate?
The InChIKey is OFTGDEQFNSUIHJ-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-4-10(12(16)17-5-2)11(15)14-8-6-13(3)7-9-14/h4H,5-9H2,1-3H3/b10-4+.
What are the key properties of ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate?
ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate has a molecular weight of 240.30 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(4-methylpiperazine-1-carbonyl)but-2-enoate is sourced from PubChem (CID 10466824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).