3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid

C12H13NO5 — CID 62232279

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO5/c14-11(6-12(15)16)13-7-8-1-2-9-10(5-8)18-4-3-17-9/h1-2,5H,3-4,6-7H2,(H,13,14)(H,15,16)
InChIKeyDAXTXDIPYYBIIL-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.55
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid (PubChem CID 62232279) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
PubChem CID62232279
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H13NO5/c14-11(6-12(15)16)13-7-8-1-2-9-10(5-8)18-4-3-17-9/h1-2,5H,3-4,6-7H2,(H,13,14)(H,15,16)
InChIKeyDAXTXDIPYYBIIL-UHFFFAOYSA-N
XLogP0.55
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyacetamide
CID 31308040
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
2-amino-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 115179287
3-(cyclopropylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 61249787
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2357345
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 31322315
2-[1-(aminomethyl)cyclobutyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 81172247
2-(butan-2-ylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 61249980
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyphenyl)propanamide
CID 31136988

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid (CID 62232279) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid is O=C(O)CC(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid?
The InChIKey is DAXTXDIPYYBIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-11(6-12(15)16)13-7-8-1-2-9-10(5-8)18-4-3-17-9/h1-2,5H,3-4,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid is sourced from PubChem (CID 62232279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).