(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C14H14N2O5 — CID 32939173

IUPAC(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESNC(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C14H14N2O5/c15-11(17)8-21-14(20)10-3-1-9(2-4-10)7-16-12(18)5-6-13(16)19/h1-4H,5-8H2,(H2,15,17)
InChIKeyYXQUOXYQMWALME-UHFFFAOYSA-N
MW290.28 g/mol
LogP-0.02
Rot. Bonds5

About (2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 32939173) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID32939173
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Name(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESNC(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C14H14N2O5/c15-11(17)8-21-14(20)10-3-1-9(2-4-10)7-16-12(18)5-6-13(16)19/h1-4H,5-8H2,(H2,15,17)
InChIKeyYXQUOXYQMWALME-UHFFFAOYSA-N
XLogP-0.02
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703777
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18202917
[2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18195697
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703647
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703682
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 35304587
(2-methoxy-2-oxoethyl) 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 16585574
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 46819418
[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 55481253
2-chloroprop-2-enyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46691602
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32960371
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723

Frequently Asked Questions

What is the IUPAC name of (2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of (2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 32939173) is (2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for (2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for (2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is NC(=O)COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of (2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is YXQUOXYQMWALME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c15-11(17)8-21-14(20)10-3-1-9(2-4-10)7-16-12(18)5-6-13(16)19/h1-4H,5-8H2,(H2,15,17).
What are the key properties of (2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 290.28 g/mol, XLogP of -0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 32939173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).