3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid

C15H17NO6 — CID 15588884

IUPAC3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid
SMILESCOc1ccc(C(=O)N2C(=O)CCC2CCC(=O)O)cc1O
InChIInChI=1S/C15H17NO6/c1-22-12-5-2-9(8-11(12)17)15(21)16-10(3-6-13(16)18)4-7-14(19)20/h2,5,8,10,17H,3-4,6-7H2,1H3,(H,19,20)
InChIKeyXFJUXCJTZVEEFG-UHFFFAOYSA-N
MW307.30 g/mol
LogP1.40
Rot. Bonds5

About 3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid

3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid (PubChem CID 15588884) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid
PubChem CID15588884
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid
SMILESCOc1ccc(C(=O)N2C(=O)CCC2CCC(=O)O)cc1O
InChIInChI=1S/C15H17NO6/c1-22-12-5-2-9(8-11(12)17)15(21)16-10(3-6-13(16)18)4-7-14(19)20/h2,5,8,10,17H,3-4,6-7H2,1H3,(H,19,20)
InChIKeyXFJUXCJTZVEEFG-UHFFFAOYSA-N
XLogP1.40
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid (CID 15588884) is 3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid is COc1ccc(C(=O)N2C(=O)CCC2CCC(=O)O)cc1O.
What is the InChIKey of 3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid?
The InChIKey is XFJUXCJTZVEEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO6/c1-22-12-5-2-9(8-11(12)17)15(21)16-10(3-6-13(16)18)4-7-14(19)20/h2,5,8,10,17H,3-4,6-7H2,1H3,(H,19,20).
What are the key properties of 3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid?
3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid has a molecular weight of 307.30 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-hydroxy-4-methoxybenzoyl)-5-oxopyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 15588884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).