4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid

C13H14BrNO4 — CID 120513418

IUPAC4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1COc2ccc(Br)cc21
InChIInChI=1S/C13H14BrNO4/c14-8-3-4-11-9(6-8)10(7-19-11)13(18)15-5-1-2-12(16)17/h3-4,6,10H,1-2,5,7H2,(H,15,18)(H,16,17)
InChIKeyUWBWIQZICCBILF-UHFFFAOYSA-N
MW328.16 g/mol
LogP1.91
Rot. Bonds5

About 4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid

4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid (PubChem CID 120513418) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is 4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
PubChem CID120513418
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Name4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
SMILESO=C(O)CCCNC(=O)C1COc2ccc(Br)cc21
InChIInChI=1S/C13H14BrNO4/c14-8-3-4-11-9(6-8)10(7-19-11)13(18)15-5-1-2-12(16)17/h3-4,6,10H,1-2,5,7H2,(H,15,18)(H,16,17)
InChIKeyUWBWIQZICCBILF-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]heptanoic acid
CID 120524046
(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97245943
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533307
2-[2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]phenyl]acetic acid
CID 167786782
1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 120516067
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methoxybutanoic acid
CID 120702310
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
CID 98288279
(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 120537417
(3S)-5-bromo-N-(3-cyanothiophen-2-yl)-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124614699
3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 120535300

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
The IUPAC name of 4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid (CID 120513418) is 4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid is O=C(O)CCCNC(=O)C1COc2ccc(Br)cc21.
What is the InChIKey of 4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
The InChIKey is UWBWIQZICCBILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c14-8-3-4-11-9(6-8)10(7-19-11)13(18)15-5-1-2-12(16)17/h3-4,6,10H,1-2,5,7H2,(H,15,18)(H,16,17).
What are the key properties of 4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid?
4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid has a molecular weight of 328.16 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120513418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).