2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid

C10H14N2O4 — CID 66068161

IUPAC2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CC(=O)NC(=O)C1CC)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-3-7-9(14)11-8(13)5-12(7)4-6(2)10(15)16/h7H,2-5H2,1H3,(H,15,16)(H,11,13,14)
InChIKeySDLCZJXXQHMWRR-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.64
Rot. Bonds4

About 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid

2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid (PubChem CID 66068161) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid
PubChem CID66068161
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid
SMILESC=C(CN1CC(=O)NC(=O)C1CC)C(=O)O
InChIInChI=1S/C10H14N2O4/c1-3-7-9(14)11-8(13)5-12(7)4-6(2)10(15)16/h7H,2-5H2,1H3,(H,15,16)(H,11,13,14)
InChIKeySDLCZJXXQHMWRR-UHFFFAOYSA-N
XLogP-0.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid (CID 66068161) is 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid is C=C(CN1CC(=O)NC(=O)C1CC)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid?
The InChIKey is SDLCZJXXQHMWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-3-7-9(14)11-8(13)5-12(7)4-6(2)10(15)16/h7H,2-5H2,1H3,(H,15,16)(H,11,13,14).
What are the key properties of 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid?
2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid has a molecular weight of 226.23 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid is sourced from PubChem (CID 66068161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).