4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid

C13H16N2O5 — CID 66076326

IUPAC4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C13H16N2O5/c1-7-8(4-9(20-7)11(17)18)5-15-6-10(16)14-12(19)13(15,2)3/h4H,5-6H2,1-3H3,(H,17,18)(H,14,16,19)
InChIKeyUBPOOPBBTAWBIB-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.52
Rot. Bonds3

About 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid

4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 66076326) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
PubChem CID66076326
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid
SMILESCc1oc(C(=O)O)cc1CN1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C13H16N2O5/c1-7-8(4-9(20-7)11(17)18)5-15-6-10(16)14-12(19)13(15,2)3/h4H,5-6H2,1-3H3,(H,17,18)(H,14,16,19)
InChIKeyUBPOOPBBTAWBIB-UHFFFAOYSA-N
XLogP0.52
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115462958
5-methyl-4-[(4-methyl-2,5-dioxopiperazin-1-yl)methyl]furan-2-carboxylic acid
CID 79936676
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699342
5-methyl-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]furan-2-carboxylic acid
CID 62273798
5-methyl-4-[(3-oxomorpholin-4-yl)methyl]furan-2-carboxylic acid
CID 79468797
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-3-methylbenzonitrile
CID 114481242
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzohydrazide
CID 66074446
5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 106318975
4-[[3-(aminomethyl)phenyl]methyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075711
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 66074560
5-methyl-4-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]furan-2-carboxylic acid
CID 20991300
3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid
CID 66073616

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid (CID 66076326) is 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid is Cc1oc(C(=O)O)cc1CN1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is UBPOOPBBTAWBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-7-8(4-9(20-7)11(17)18)5-15-6-10(16)14-12(19)13(15,2)3/h4H,5-6H2,1-3H3,(H,17,18)(H,14,16,19).
What are the key properties of 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid?
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 66076326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).