3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid

C14H15NO4 — CID 55049773

IUPAC3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)CC(=O)O
InChIInChI=1S/C14H15NO4/c1-9(15(2)13(16)8-14(17)18)12-7-10-5-3-4-6-11(10)19-12/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyBGDCGWGUQAVFFT-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.43
Rot. Bonds4

About 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid

3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid (PubChem CID 55049773) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid
PubChem CID55049773
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid
SMILESCC(c1cc2ccccc2o1)N(C)C(=O)CC(=O)O
InChIInChI=1S/C14H15NO4/c1-9(15(2)13(16)8-14(17)18)12-7-10-5-3-4-6-11(10)19-12/h3-7,9H,8H2,1-2H3,(H,17,18)
InChIKeyBGDCGWGUQAVFFT-UHFFFAOYSA-N
XLogP2.43
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-4-chloro-N-methylbutanamide
CID 55204447
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(dimethylsulfamoyl)-N-methylpropanamide
CID 97251479
N-[1-(1-benzofuran-2-yl)ethyl]-2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-methylacetamide
CID 111336371
N-[1-(1-benzofuran-2-yl)ethyl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 46551191
N-[1-(1-benzofuran-2-yl)ethyl]-2-methoxy-N-methylpropanamide
CID 115588204
2-[[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 60503344
N-[2-[1-(1-benzofuran-2-yl)ethyl-methylamino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46550961
2-(1-aminocyclobutyl)-N-[1-(1-benzofuran-2-yl)ethyl]-N-methylacetamide
CID 79844029
N-[1-(1-benzofuran-2-yl)ethyl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 87015123
(2S)-2-amino-N-[1-(1-benzofuran-2-yl)ethyl]-N,3-dimethylbutanamide
CID 61164290
N-[1-(1-benzofuran-2-yl)ethyl]-3-chloro-N,2,2-trimethylpropanamide
CID 63681322
N-[1-(1-benzofuran-2-yl)ethyl]-N-methyl-2-(5-phenyltetrazol-2-yl)acetamide
CID 134019422

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid (CID 55049773) is 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid is CC(c1cc2ccccc2o1)N(C)C(=O)CC(=O)O.
What is the InChIKey of 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid?
The InChIKey is BGDCGWGUQAVFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(15(2)13(16)8-14(17)18)12-7-10-5-3-4-6-11(10)19-12/h3-7,9H,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid?
3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzofuran-2-yl)ethyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 55049773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).