3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid

C13H15NO5 — CID 62232596

IUPAC3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CC(=O)O
InChIInChI=1S/C13H15NO5/c1-14(12(15)7-13(16)17)8-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyOLZZXPKJQUZGEV-UHFFFAOYSA-N
MW265.26 g/mol
LogP0.89
Rot. Bonds4

About 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid

3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid (PubChem CID 62232596) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
PubChem CID62232596
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
SMILESCN(Cc1ccc2c(c1)OCCO2)C(=O)CC(=O)O
InChIInChI=1S/C13H15NO5/c1-14(12(15)7-13(16)17)8-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyOLZZXPKJQUZGEV-UHFFFAOYSA-N
XLogP0.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methylphenyl)acetamide
CID 78811641
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-methyl-2-sulfanylacetamide
CID 115167257
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-methylamino]acetic acid
CID 82486581
3-(cyclopropylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methylpropanamide
CID 60936891
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-hydroxy-N-methylpropanamide
CID 115139146
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(2-methylphenyl)acetamide
CID 34764151
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,2-dimethylpropanamide
CID 115649422
3-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]propanoic acid
CID 65063169
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]acetamide
CID 34764567
N-[4-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-4-oxobutyl]benzamide
CID 39758747
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(propyl)amino]acetic acid
CID 39364516

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid (CID 62232596) is 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid is CN(Cc1ccc2c(c1)OCCO2)C(=O)CC(=O)O.
What is the InChIKey of 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid?
The InChIKey is OLZZXPKJQUZGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-14(12(15)7-13(16)17)8-9-2-3-10-11(6-9)19-5-4-18-10/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid?
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid has a molecular weight of 265.26 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 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-ylmethyl(methyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62232596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).