methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate

C13H15NO5 — CID 118454083

IUPACmethyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(O)C2=O)c(O)c1
InChIInChI=1S/C13H15NO5/c1-19-13(18)8-2-3-9(11(16)6-8)7-14-5-4-10(15)12(14)17/h2-3,6,10,15-16H,4-5,7H2,1H3
InChIKeyUHVQSYLBBWJADX-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.27
Rot. Bonds3

About methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate

methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 118454083) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate
PubChem CID118454083
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namemethyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(O)C2=O)c(O)c1
InChIInChI=1S/C13H15NO5/c1-19-13(18)8-2-3-9(11(16)6-8)7-14-5-4-10(15)12(14)17/h2-3,6,10,15-16H,4-5,7H2,1H3
InChIKeyUHVQSYLBBWJADX-UHFFFAOYSA-N
XLogP0.27
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate (CID 118454083) is methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCC(O)C2=O)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is UHVQSYLBBWJADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-19-13(18)8-2-3-9(11(16)6-8)7-14-5-4-10(15)12(14)17/h2-3,6,10,15-16H,4-5,7H2,1H3.
What are the key properties of methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate?
methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 265.26 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[(3-hydroxy-2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 118454083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).