2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid

C14H17NO4 — CID 115186146

IUPAC2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C14H17NO4/c1-8(2)12(14(17)18)13(16)15-10-3-4-11-9(7-10)5-6-19-11/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCYATYHVPQZXLHU-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.92
Rot. Bonds4

About 2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid

2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid (PubChem CID 115186146) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid
PubChem CID115186146
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)Nc1ccc2c(c1)CCO2
InChIInChI=1S/C14H17NO4/c1-8(2)12(14(17)18)13(16)15-10-3-4-11-9(7-10)5-6-19-11/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCYATYHVPQZXLHU-UHFFFAOYSA-N
XLogP1.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.92
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

2-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)propanamide
CID 107903969
4-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-4-oxobutanoic acid
CID 115164479
N-(2,3-dihydro-1-benzofuran-5-yl)-3-(ethylamino)-2-methylpropanamide
CID 62851670
(2R)-2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-4-methylpentanamide
CID 110837781
(2S,3S)-2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylpentanamide
CID 61177905
N-(3,4-dihydro-2H-chromen-6-yl)-2-hydroxypropanamide
CID 115140407
N-(2,3-dihydro-1-benzofuran-5-yl)-3-methylbutanamide
CID 110726242
5-(2,3-dihydro-1-benzofuran-5-ylamino)-3-methyl-5-oxopentanoic acid
CID 62965231
2-(2,3-dihydro-1-benzofuran-5-ylsulfamoyl)propanoic acid
CID 54947859
3-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-2-phenylpropanamide
CID 62879061
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
2-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120787891

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid (CID 115186146) is 2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid is CC(C)C(C(=O)O)C(=O)Nc1ccc2c(c1)CCO2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid?
The InChIKey is CYATYHVPQZXLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-8(2)12(14(17)18)13(16)15-10-3-4-11-9(7-10)5-6-19-11/h3-4,7-8,12H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid?
2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-ylcarbamoyl)-3-methylbutanoic acid is sourced from PubChem (CID 115186146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).