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

C14H17NO4 — CID 115164320

IUPAC3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C14H17NO4/c1-9(14(17)18)13(16)15(2)8-10-3-4-12-11(7-10)5-6-19-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyQZDDQSWZNSSGEM-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.30
Rot. Bonds4

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

3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 115164320) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID115164320
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C14H17NO4/c1-9(14(17)18)13(16)15(2)8-10-3-4-12-11(7-10)5-6-19-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18)
InChIKeyQZDDQSWZNSSGEM-UHFFFAOYSA-N
XLogP1.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.30
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

4-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylpentanamide
CID 115156754
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylacetamide
CID 115151665
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
CID 65067942
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-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-4-methylpentanoic acid
CID 65444506
3-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoropropanoic acid
CID 81357256
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]propan-1-ol
CID 115216972

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid (CID 115164320) is 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)Cc1ccc2c(c1)CCO2.
What is the InChIKey of 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is QZDDQSWZNSSGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9(14(17)18)13(16)15(2)8-10-3-4-12-11(7-10)5-6-19-12/h3-4,7,9H,5-6,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid?
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.30, 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]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 115164320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).