(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate

C19H22N4O8 — CID 162170884

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
SMILESCNCC(=O)ON1C(=O)CCC1=O.CNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H12N2O4.C7H10N2O4/c1-13-9-4-2-8(3-5-9)12(17)18-14-10(15)6-7-11(14)16;1-8-4-7(12)13-9-5(10)2-3-6(9)11/h2-5,13H,6-7H2,1H3;8H,2-4H2,1H3
InChIKeyZNTQMBXIUMSAJN-UHFFFAOYSA-N
MW434.41 g/mol
LogP-0.24
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate

(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate (PubChem CID 162170884) has the molecular formula C19H22N4O8 and a molecular weight of 434.41 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
PubChem CID162170884
Molecular FormulaC19H22N4O8
Molecular Weight434.41 g/mol
Exact Mass434.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate
SMILESCNCC(=O)ON1C(=O)CCC1=O.CNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C12H12N2O4.C7H10N2O4/c1-13-9-4-2-8(3-5-9)12(17)18-14-10(15)6-7-11(14)16;1-8-4-7(12)13-9-5(10)2-3-6(9)11/h2-5,13H,6-7H2,1H3;8H,2-4H2,1H3
InChIKeyZNTQMBXIUMSAJN-UHFFFAOYSA-N
XLogP-0.24
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 4-(cyanoamino)benzoate
CID 89373287
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 12023731
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
bis((2,5-dioxopyrrolidin-1-yl) 4-(2-carbamothioylhydrazinyl)benzoate);hydrochloride
CID 131717889
(2,5-dioxopyrrolidin-1-yl) 4-[(3-ethylphenyl)methyl]benzoate
CID 138460094
(2,5-dioxopyrrolidin-1-yl) 4-[2-(4-methylphenyl)ethynyl]benzoate
CID 129054191
(2,5-dioxopyrrolidin-1-yl) 4-(cyclopentylcarbamoylamino)benzoate
CID 58732095
(2,5-dioxopyrrolidin-1-yl) 4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoate;4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]benzoic acid
CID 158084987
(2,5-dioxopyrrolidin-1-yl) 4-[(4-methylphenyl)methyl]benzoate;ethane;1-methoxy-4-methylbenzene
CID 144616966

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate (CID 162170884) is (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate is CNCC(=O)ON1C(=O)CCC1=O.CNc1ccc(C(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate?
The InChIKey is ZNTQMBXIUMSAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4.C7H10N2O4/c1-13-9-4-2-8(3-5-9)12(17)18-14-10(15)6-7-11(14)16;1-8-4-7(12)13-9-5(10)2-3-6(9)11/h2-5,13H,6-7H2,1H3;8H,2-4H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate?
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate has a molecular weight of 434.41 g/mol, XLogP of -0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)acetate;(2,5-dioxopyrrolidin-1-yl) 4-(methylamino)benzoate is sourced from PubChem (CID 162170884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).