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

C14H14N2O5 — CID 2083989

IUPACmethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C14H14N2O5/c1-21-14(20)9-2-4-10(5-3-9)15-11(17)8-16-12(18)6-7-13(16)19/h2-5H,6-8H2,1H3,(H,15,17)
InChIKeyVKLYMAQZFAMGIA-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.56
Rot. Bonds4

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

methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate (PubChem CID 2083989) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate
PubChem CID2083989
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namemethyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C14H14N2O5/c1-21-14(20)9-2-4-10(5-3-9)15-11(17)8-16-12(18)6-7-13(16)19/h2-5H,6-8H2,1H3,(H,15,17)
InChIKeyVKLYMAQZFAMGIA-UHFFFAOYSA-N
XLogP0.56
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.56
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

Tetracaine
CID 5411
Ethyl 4-((2-(1-piperidinyl)acetyl)amino)benzoate
CID 3300
Methyl-3-amino-4-(1-piperidinyl)benzoate
CID 1250441
Ethyl 4-maleimidobenzoate
CID 286520
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
Methyl 4-((((((2R,5S)-5-(((2S)-2-(aminomethyl)pyrrolidin-1-YL)carbonyl)pyrrolidin-2-YL)methyl)amino)carbonyl)amino)benzoate
CID 11840913
Methyl 3-(2-oxopyrrolidin-1-yl)benzoate
CID 667806
4'-(Ethoxycarbonyl)succinanilic acid
CID 350282
Methyl 4-methylaminobenzoate
CID 140375
Ethyl 4-(butylamino)benzoate
CID 66746
Butyl 4-acetamidobenzoate
CID 2298826

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate (CID 2083989) is methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2C(=O)CCC2=O)cc1.
What is the InChIKey of methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate?
The InChIKey is VKLYMAQZFAMGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-21-14(20)9-2-4-10(5-3-9)15-11(17)8-16-12(18)6-7-13(16)19/h2-5H,6-8H2,1H3,(H,15,17).
What are the key properties of methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate?
methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate has a molecular weight of 290.28 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 2083989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).