3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate

C13H20N2O4 — CID 139972910

IUPAC3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)N1CCN(C)C(=O)C1=O
InChIInChI=1S/C13H20N2O4/c1-8(2)13(18)19-10(4)9(3)15-7-6-14(5)11(16)12(15)17/h9-10H,1,6-7H2,2-5H3
InChIKeyMPYQVQKLGXNLRP-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.18
Rot. Bonds4

About 3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate

3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate (PubChem CID 139972910) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is 3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate
PubChem CID139972910
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(C)N1CCN(C)C(=O)C1=O
InChIInChI=1S/C13H20N2O4/c1-8(2)13(18)19-10(4)9(3)15-7-6-14(5)11(16)12(15)17/h9-10H,1,6-7H2,2-5H3
InChIKeyMPYQVQKLGXNLRP-UHFFFAOYSA-N
XLogP0.18
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methyl-2,3-dioxopiperazin-1-yl)propan-2-yl 2-methylprop-2-enoate
CID 139972996
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
propan-2-yl 2-methylprop-2-enoate
CID 146421311
methyl 2-methylprop-2-enoate;1-methylpyrrolidin-2-one
CID 172712369
(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
CID 174771336
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
2-methyl-N-[2-(4-methyl-2,3-dioxopiperazin-1-yl)ethyl]prop-2-enamide
CID 139972941
1-(2,5-dioxopyrrolidin-3-yl)ethyl 2-methylprop-2-enoate
CID 141166852
1-(2,4,6-trioxo-1,3,5-triazinan-1-yl)ethyl 2-methylprop-2-enoate
CID 174497886
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
cyclopropanone;methyl 2-methylprop-2-enoate
CID 69017086
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate (CID 139972910) is 3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(C)N1CCN(C)C(=O)C1=O.
What is the InChIKey of 3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate?
The InChIKey is MPYQVQKLGXNLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-8(2)13(18)19-10(4)9(3)15-7-6-14(5)11(16)12(15)17/h9-10H,1,6-7H2,2-5H3.
What are the key properties of 3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate?
3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate has a molecular weight of 268.31 g/mol, XLogP of 0.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,3-dioxopiperazin-1-yl)butan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 139972910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).