2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid

C14H15NO4 — CID 115185994

IUPAC2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)NCc1coc2ccccc12
InChIInChI=1S/C14H15NO4/c1-2-10(14(17)18)13(16)15-7-9-8-19-12-6-4-3-5-11(9)12/h3-6,8,10H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeySNOIXJADIJQPOI-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.16
Rot. Bonds5

About 2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid

2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid (PubChem CID 115185994) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid.

Molecular Properties

Compound Name2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid
PubChem CID115185994
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid
SMILESCCC(C(=O)O)C(=O)NCc1coc2ccccc12
InChIInChI=1S/C14H15NO4/c1-2-10(14(17)18)13(16)15-7-9-8-19-12-6-4-3-5-11(9)12/h3-6,8,10H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeySNOIXJADIJQPOI-UHFFFAOYSA-N
XLogP2.16
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-benzofuran-3-ylmethylamino)-2-methyl-4-oxobutanoic acid
CID 115165103
3-[1-benzofuran-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 122002286
N-(1-benzofuran-3-ylmethyl)-4-oxopentanamide
CID 115176895
N-[2-(1-benzofuran-3-yl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186726
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
1-amino-N-(1-benzofuran-3-ylmethyl)cyclopropane-1-carboxamide
CID 115189846
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250348
2-[[2-(1-benzofuran-3-yl)acetyl]amino]acetic acid
CID 110466008
N-[2-(1-benzofuran-3-yl)ethyl]-2-hydroxypropanamide
CID 115140987
1-(1-benzofuran-3-ylmethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 75377076
2-(1-benzofuran-3-yl)-N-pentylacetamide
CID 110485830
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid?
The IUPAC name of 2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid (CID 115185994) is 2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid.
What is the SMILES notation for 2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid?
The canonical SMILES for 2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid is CCC(C(=O)O)C(=O)NCc1coc2ccccc12.
What is the InChIKey of 2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid?
The InChIKey is SNOIXJADIJQPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-10(14(17)18)13(16)15-7-9-8-19-12-6-4-3-5-11(9)12/h3-6,8,10H,2,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid?
2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid is sourced from PubChem (CID 115185994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).