2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid

C11H11NO5 — CID 2771938

IUPAC2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid
SMILESO=C(O)C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C11H11NO5/c13-10(11(14)15)12-5-7-6-16-8-3-1-2-4-9(8)17-7/h1-4,7H,5-6H2,(H,12,13)(H,14,15)
InChIKeyWLRCRKKKFFPSPD-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.03
Rot. Bonds2

About 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid

2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid (PubChem CID 2771938) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid
PubChem CID2771938
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid
SMILESO=C(O)C(=O)NCC1COc2ccccc2O1
InChIInChI=1S/C11H11NO5/c13-10(11(14)15)12-5-7-6-16-8-3-1-2-4-9(8)17-7/h1-4,7H,5-6H2,(H,12,13)(H,14,15)
InChIKeyWLRCRKKKFFPSPD-UHFFFAOYSA-N
XLogP0.03
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid 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-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid (CID 2771938) is 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid is O=C(O)C(=O)NCC1COc2ccccc2O1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid?
The InChIKey is WLRCRKKKFFPSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c13-10(11(14)15)12-5-7-6-16-8-3-1-2-4-9(8)17-7/h1-4,7H,5-6H2,(H,12,13)(H,14,15).
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid?
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid has a molecular weight of 237.21 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoacetic acid is sourced from PubChem (CID 2771938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).