3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid

C13H15NO4 — CID 115163484

IUPAC3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
SMILESCN(Cc1ccc2c(c1)CCO2)C(=O)CC(=O)O
InChIInChI=1S/C13H15NO4/c1-14(12(15)7-13(16)17)8-9-2-3-11-10(6-9)4-5-18-11/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyBNCXWIFUPGAYPB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.05
Rot. Bonds4

About 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid

3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid (PubChem CID 115163484) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
PubChem CID115163484
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
SMILESCN(Cc1ccc2c(c1)CCO2)C(=O)CC(=O)O
InChIInChI=1S/C13H15NO4/c1-14(12(15)7-13(16)17)8-9-2-3-11-10(6-9)4-5-18-11/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyBNCXWIFUPGAYPB-UHFFFAOYSA-N
XLogP1.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylacetamide
CID 115151665
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 62232596
4-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylpentanamide
CID 115156754
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
N'-(3,4-dihydro-2H-chromen-6-ylmethyl)-N'-methyloxamide
CID 115191993
[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methanol
CID 115229208
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]propan-1-ol
CID 115216972
N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)acetamide
CID 71933671
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid (CID 115163484) is 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid is CN(Cc1ccc2c(c1)CCO2)C(=O)CC(=O)O.
What is the InChIKey of 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid?
The InChIKey is BNCXWIFUPGAYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14(12(15)7-13(16)17)8-9-2-3-11-10(6-9)4-5-18-11/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid?
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 115163484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).