3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid

C10H16N2O4 — CID 66073616

IUPAC3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid
SMILESCC(CN1CC(=O)NC(=O)C1(C)C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-6(8(14)15)4-12-5-7(13)11-9(16)10(12,2)3/h6H,4-5H2,1-3H3,(H,14,15)(H,11,13,16)
InChIKeyDCDNJKKQXAEEID-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.56
Rot. Bonds3

About 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid

3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid (PubChem CID 66073616) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid
PubChem CID66073616
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid
SMILESCC(CN1CC(=O)NC(=O)C1(C)C)C(=O)O
InChIInChI=1S/C10H16N2O4/c1-6(8(14)15)4-12-5-7(13)11-9(16)10(12,2)3/h6H,4-5H2,1-3H3,(H,14,15)(H,11,13,16)
InChIKeyDCDNJKKQXAEEID-UHFFFAOYSA-N
XLogP-0.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid (CID 66073616) is 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid is CC(CN1CC(=O)NC(=O)C1(C)C)C(=O)O.
What is the InChIKey of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid?
The InChIKey is DCDNJKKQXAEEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-6(8(14)15)4-12-5-7(13)11-9(16)10(12,2)3/h6H,4-5H2,1-3H3,(H,14,15)(H,11,13,16).
What are the key properties of 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid?
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid has a molecular weight of 228.25 g/mol, XLogP of -0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 66073616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).