4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid

C12H14BrNO3 — CID 104541970

IUPAC4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
SMILESNC(CCC(=O)O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H14BrNO3/c13-8-5-7-3-4-17-12(7)9(6-8)10(14)1-2-11(15)16/h5-6,10H,1-4,14H2,(H,15,16)
InChIKeyQUQPZZLUALRQHH-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.25
Rot. Bonds4

About 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid

4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid (PubChem CID 104541970) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
PubChem CID104541970
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
SMILESNC(CCC(=O)O)c1cc(Br)cc2c1OCC2
InChIInChI=1S/C12H14BrNO3/c13-8-5-7-3-4-17-12(7)9(6-8)10(14)1-2-11(15)16/h5-6,10H,1-4,14H2,(H,15,16)
InChIKeyQUQPZZLUALRQHH-UHFFFAOYSA-N
XLogP2.25
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-amino-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethoxy]acetic acid
CID 104541953
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-methylbutan-1-amine
CID 104541441
methyl 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2,2-dimethylbutanoate
CID 104541955
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723
(1R)-1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)propan-1-ol
CID 104545355
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
4-amino-4-(6-fluoro-2,3-dihydro-1-benzofuran-7-yl)butanoic acid
CID 117350314
(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-(3,5-dibromophenyl)methanol
CID 107980780
(4R)-4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 28744449
4-amino-4-(2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 43209176
4-amino-4-(5-bromo-2-fluoro-3-methylphenyl)butanoic acid
CID 117468252
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-4-methylpentan-1-one
CID 104541228

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid?
The IUPAC name of 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid (CID 104541970) is 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid?
The canonical SMILES for 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid is NC(CCC(=O)O)c1cc(Br)cc2c1OCC2.
What is the InChIKey of 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid?
The InChIKey is QUQPZZLUALRQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-8-5-7-3-4-17-12(7)9(6-8)10(14)1-2-11(15)16/h5-6,10H,1-4,14H2,(H,15,16).
What are the key properties of 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid?
4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)butanoic acid is sourced from PubChem (CID 104541970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).