ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate

C13H19N3O5 — CID 140906761

IUPACethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCCC1NC(=O)C(C)NC1=O
InChIInChI=1S/C13H19N3O5/c1-3-21-11(18)5-4-10(17)14-7-6-9-13(20)15-8(2)12(19)16-9/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,17)(H,15,20)(H,16,19)/b5-4+
InChIKeyXPYZUWNCJYIEPN-SNAWJCMRSA-N
MW297.31 g/mol
LogP-1.38
Rot. Bonds6

About ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate

ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate (PubChem CID 140906761) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate
PubChem CID140906761
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nameethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)NCCC1NC(=O)C(C)NC1=O
InChIInChI=1S/C13H19N3O5/c1-3-21-11(18)5-4-10(17)14-7-6-9-13(20)15-8(2)12(19)16-9/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,17)(H,15,20)(H,16,19)/b5-4+
InChIKeyXPYZUWNCJYIEPN-SNAWJCMRSA-N
XLogP-1.38
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate (CID 140906761) is ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)NCCC1NC(=O)C(C)NC1=O.
What is the InChIKey of ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate?
The InChIKey is XPYZUWNCJYIEPN-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-3-21-11(18)5-4-10(17)14-7-6-9-13(20)15-8(2)12(19)16-9/h4-5,8-9H,3,6-7H2,1-2H3,(H,14,17)(H,15,20)(H,16,19)/b5-4+.
What are the key properties of ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate?
ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate has a molecular weight of 297.31 g/mol, XLogP of -1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-(5-methyl-3,6-dioxopiperazin-2-yl)ethylamino]-4-oxobut-2-enoate is sourced from PubChem (CID 140906761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).