[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate

C13H13NO7 — CID 123640512

IUPAC[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate
SMILESNc1cccc(C(=O)OCC(O)C2OC(=O)C(O)C2=O)c1
InChIInChI=1S/C13H13NO7/c14-7-3-1-2-6(4-7)12(18)20-5-8(15)11-9(16)10(17)13(19)21-11/h1-4,8,10-11,15,17H,5,14H2
InChIKeyWKFURILWTPWZBX-UHFFFAOYSA-N
MW295.25 g/mol
LogP-1.36
Rot. Bonds4

About [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate

[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate (PubChem CID 123640512) has the molecular formula C13H13NO7 and a molecular weight of 295.25 g/mol. Its IUPAC name is [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate.

Molecular Properties

Compound Name[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate
PubChem CID123640512
Molecular FormulaC13H13NO7
Molecular Weight295.25 g/mol
Exact Mass295.07
IUPAC Name[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate
SMILESNc1cccc(C(=O)OCC(O)C2OC(=O)C(O)C2=O)c1
InChIInChI=1S/C13H13NO7/c14-7-3-1-2-6(4-7)12(18)20-5-8(15)11-9(16)10(17)13(19)21-11/h1-4,8,10-11,15,17H,5,14H2
InChIKeyWKFURILWTPWZBX-UHFFFAOYSA-N
XLogP-1.36
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate?
The IUPAC name of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate (CID 123640512) is [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate.
What is the SMILES notation for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate?
The canonical SMILES for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate is Nc1cccc(C(=O)OCC(O)C2OC(=O)C(O)C2=O)c1.
What is the InChIKey of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate?
The InChIKey is WKFURILWTPWZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO7/c14-7-3-1-2-6(4-7)12(18)20-5-8(15)11-9(16)10(17)13(19)21-11/h1-4,8,10-11,15,17H,5,14H2.
What are the key properties of [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate?
[2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate has a molecular weight of 295.25 g/mol, XLogP of -1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(4-hydroxy-3,5-dioxooxolan-2-yl)ethyl] 3-aminobenzoate is sourced from PubChem (CID 123640512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).