ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate

C13H15NO4 — CID 62234991

IUPACethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC1Cc2ccccc2O1
InChIInChI=1S/C13H15NO4/c1-2-17-13(16)12(15)14-8-10-7-9-5-3-4-6-11(9)18-10/h3-6,10H,2,7-8H2,1H3,(H,14,15)
InChIKeyNSNBOZQPNCRAEC-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.67
Rot. Bonds3

About ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate

ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate (PubChem CID 62234991) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate
PubChem CID62234991
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Nameethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate
SMILESCCOC(=O)C(=O)NCC1Cc2ccccc2O1
InChIInChI=1S/C13H15NO4/c1-2-17-13(16)12(15)14-8-10-7-9-5-3-4-6-11(9)18-10/h3-6,10H,2,7-8H2,1H3,(H,14,15)
InChIKeyNSNBOZQPNCRAEC-UHFFFAOYSA-N
XLogP0.67
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)pentanamide
CID 54896354
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methylbutanamide
CID 79012981
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-ethoxy-3-methylbenzamide
CID 86938103
3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-oxopropanoic acid
CID 62229922
ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155784
ethyl 1-[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155783
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)prop-2-enamide
CID 61003696
1-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)cyclobutane-1-carboxamide
CID 81172657
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-hydroxypentanamide
CID 79192348
5-amino-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-methylpentanamide
CID 82012136
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-fluoro-3-methylbenzamide
CID 80710892
ethyl 4-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111329700

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate?
The IUPAC name of ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate (CID 62234991) is ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate is CCOC(=O)C(=O)NCC1Cc2ccccc2O1.
What is the InChIKey of ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate?
The InChIKey is NSNBOZQPNCRAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-2-17-13(16)12(15)14-8-10-7-9-5-3-4-6-11(9)18-10/h3-6,10H,2,7-8H2,1H3,(H,14,15).
What are the key properties of ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate?
ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate has a molecular weight of 249.27 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-2-oxoacetate is sourced from PubChem (CID 62234991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).