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

C16H18N2O5 — CID 17034971

IUPACmethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCN1C(=O)CCC1=O
InChIInChI=1S/C16H18N2O5/c1-23-16(22)11-5-2-3-6-12(11)17-13(19)7-4-10-18-14(20)8-9-15(18)21/h2-3,5-6H,4,7-10H2,1H3,(H,17,19)
InChIKeyCNZRYPDXXNNKKJ-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.34
Rot. Bonds6

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

methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate (PubChem CID 17034971) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate
PubChem CID17034971
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namemethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCCN1C(=O)CCC1=O
InChIInChI=1S/C16H18N2O5/c1-23-16(22)11-5-2-3-6-12(11)17-13(19)7-4-10-18-14(20)8-9-15(18)21/h2-3,5-6H,4,7-10H2,1H3,(H,17,19)
InChIKeyCNZRYPDXXNNKKJ-UHFFFAOYSA-N
XLogP1.34
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.34
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-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzamide
CID 2219826
4-(2,5-dioxopyrrolidin-1-yl)-N-(2-iodophenyl)butanamide
CID 17034974
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate
CID 155558386
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295
N-(2-chlorophenyl)-6-(2,5-dioxopyrrolidin-1-yl)hexanamide
CID 17035040
11-(2,5-dioxopyrrolidin-1-yl)-N-(2-fluorophenyl)undecanamide
CID 17035126
3-(2,5-dioxopyrrolidin-1-yl)-N-(2-methoxyphenyl)propanamide
CID 17034881
methyl 2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]benzoate
CID 4974103
methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate
CID 109018375
methyl 2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 43406096
4-(2,5-dioxopyrrolidin-1-yl)-N-(2-methoxydibenzofuran-3-yl)butanamide
CID 2219830
methyl 2-[4-(4-fluorophenyl)butanoylamino]benzoate
CID 110356101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate?
The IUPAC name of methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate (CID 17034971) is methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate.
What is the SMILES notation for methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate?
The canonical SMILES for methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCCN1C(=O)CCC1=O.
What is the InChIKey of methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate?
The InChIKey is CNZRYPDXXNNKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-23-16(22)11-5-2-3-6-12(11)17-13(19)7-4-10-18-14(20)8-9-15(18)21/h2-3,5-6H,4,7-10H2,1H3,(H,17,19).
What are the key properties of methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate?
methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate has a molecular weight of 318.33 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate is sourced from PubChem (CID 17034971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).