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

C13H15N3O4 — CID 115546460

IUPAC2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid
SMILESCC1(C)C(=O)NC(=O)CN1c1cccc(C(=O)O)c1N
InChIInChI=1S/C13H15N3O4/c1-13(2)12(20)15-9(17)6-16(13)8-5-3-4-7(10(8)14)11(18)19/h3-5H,6,14H2,1-2H3,(H,18,19)(H,15,17,20)
InChIKeyXIYLAZQGQLUWFG-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.21
Rot. Bonds2

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

2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid (PubChem CID 115546460) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid
PubChem CID115546460
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid
SMILESCC1(C)C(=O)NC(=O)CN1c1cccc(C(=O)O)c1N
InChIInChI=1S/C13H15N3O4/c1-13(2)12(20)15-9(17)6-16(13)8-5-3-4-7(10(8)14)11(18)19/h3-5H,6,14H2,1-2H3,(H,18,19)(H,15,17,20)
InChIKeyXIYLAZQGQLUWFG-UHFFFAOYSA-N
XLogP0.21
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzenesulfonamide
CID 115992828
3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzamide
CID 115935224
methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate
CID 115935223
4-[3-fluoro-2-[(1R)-1-hydroxyethyl]phenyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075751
4-[2-[(1S)-1-aminoethyl]-3-fluorophenyl]-3,3-dimethylpiperazine-2,6-dione
CID 79026777
4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66069985
1-ethyl-2,2-dimethyl-3-oxo-4H-quinoxaline-5-carboxylic acid
CID 113332344
2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 115546247
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-6-fluorobenzonitrile
CID 79512748
4-(3-hydrazinyl-2-nitrophenyl)-3,3-dimethylpiperazine-2,6-dione
CID 80925586
4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 115930586
2-amino-3-(3,3,4-trimethylpiperazin-1-yl)benzoic acid
CID 115546139

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The IUPAC name of 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid (CID 115546460) is 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid is CC1(C)C(=O)NC(=O)CN1c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
The InChIKey is XIYLAZQGQLUWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-13(2)12(20)15-9(17)6-16(13)8-5-3-4-7(10(8)14)11(18)19/h3-5H,6,14H2,1-2H3,(H,18,19)(H,15,17,20).
What are the key properties of 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid?
2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoic acid is sourced from PubChem (CID 115546460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).