methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate

C14H17N3O4 — CID 115935223

IUPACmethyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C14H17N3O4/c1-14(2)13(20)16-10(18)7-17(14)11-8(12(19)21-3)5-4-6-9(11)15/h4-6H,7,15H2,1-3H3,(H,16,18,20)
InChIKeyCZCOGHFYJTXMEE-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.30
Rot. Bonds2

About methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate

methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate (PubChem CID 115935223) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate
PubChem CID115935223
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N)c1N1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C14H17N3O4/c1-14(2)13(20)16-10(18)7-17(14)11-8(12(19)21-3)5-4-6-9(11)15/h4-6H,7,15H2,1-3H3,(H,16,18,20)
InChIKeyCZCOGHFYJTXMEE-UHFFFAOYSA-N
XLogP0.30
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzamide
CID 115935224
methyl 3-amino-2-(2,2-dimethyl-3-oxopiperazin-1-yl)benzoate
CID 115935018
4-(3-amino-2-chlorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 115930586
methyl 3-amino-2-morpholin-4-ylbenzoate
CID 112577589
4-(2-amino-3-fluorobenzoyl)-3,3-dimethylpiperazine-2,6-dione
CID 66069985
methyl 3-amino-2-(3,4-dihydro-2H-quinolin-1-yl)benzoate
CID 115934046
methyl 3-hydroxy-3-methyl-1,2-dihydroindene-4-carboxylate
CID 11085000
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545
methyl 3-amino-2-(6-fluoro-2,3-dihydroindol-1-yl)benzoate
CID 103501354
methyl 3-amino-2-[2-(hydroxymethyl)azepan-1-yl]benzoate
CID 116636830
methyl 3-amino-2-(2-methylimidazol-1-yl)benzoate
CID 112579438

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate (CID 115935223) is methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate is COC(=O)c1cccc(N)c1N1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate?
The InChIKey is CZCOGHFYJTXMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-14(2)13(20)16-10(18)7-17(14)11-8(12(19)21-3)5-4-6-9(11)15/h4-6H,7,15H2,1-3H3,(H,16,18,20).
What are the key properties of methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate?
methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate has a molecular weight of 291.31 g/mol, XLogP of 0.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)benzoate is sourced from PubChem (CID 115935223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).