methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate

C13H15NO4 — CID 83726248

IUPACmethyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CO)CC2=O)cc1
InChIInChI=1S/C13H15NO4/c1-18-13(17)10-2-4-11(5-3-10)14-7-9(8-15)6-12(14)16/h2-5,9,15H,6-8H2,1H3
InChIKeyOIOQUENXPZHPLB-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.82
Rot. Bonds3

About methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate

methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 83726248) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID83726248
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Namemethyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CC(CO)CC2=O)cc1
InChIInChI=1S/C13H15NO4/c1-18-13(17)10-2-4-11(5-3-10)14-7-9(8-15)6-12(14)16/h2-5,9,15H,6-8H2,1H3
InChIKeyOIOQUENXPZHPLB-UHFFFAOYSA-N
XLogP0.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670030
methyl 4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507353
methyl 4-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168666701
methyl 3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-methoxybenzoate
CID 168662302
methyl 2-chloro-5-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662286
methyl 6-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168662305
4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-N,N-dimethylbenzamide
CID 168662211
methyl 3-chloro-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168662293
methyl 4-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 11724977
methyl 4-[[1-(4-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methoxy]benzoate
CID 10407483
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
4-(hydroxymethyl)-1-(4-iodophenyl)pyrrolidin-2-one
CID 168663581

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 83726248) is methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1ccc(N2CC(CO)CC2=O)cc1.
What is the InChIKey of methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is OIOQUENXPZHPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-18-13(17)10-2-4-11(5-3-10)14-7-9(8-15)6-12(14)16/h2-5,9,15H,6-8H2,1H3.
What are the key properties of methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate?
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 249.27 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 83726248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).