2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid

C15H18BrNO4 — CID 115295879

IUPAC2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCC1CCCCO1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C15H18BrNO4/c16-13-6-4-10(9-12(13)15(19)20)17-14(18)7-5-11-3-1-2-8-21-11/h4,6,9,11H,1-3,5,7-8H2,(H,17,18)(H,19,20)
InChIKeyPGNBFYXUESWFEX-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.44
Rot. Bonds5

About 2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid

2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid (PubChem CID 115295879) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid
PubChem CID115295879
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid
SMILESO=C(CCC1CCCCO1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C15H18BrNO4/c16-13-6-4-10(9-12(13)15(19)20)17-14(18)7-5-11-3-1-2-8-21-11/h4,6,9,11H,1-3,5,7-8H2,(H,17,18)(H,19,20)
InChIKeyPGNBFYXUESWFEX-UHFFFAOYSA-N
XLogP3.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-bromo-3-chlorophenyl)-3-(oxan-2-yl)propanamide
CID 103824581
2-hydroxy-5-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 43353096
2-bromo-5-(3-cyclohexylpropanoylamino)benzoic acid
CID 115295764
N-(3-bromophenyl)-3-(oxan-2-yl)propanamide
CID 63939425
N-(4-bromophenyl)-3-(oxolan-2-yl)propanamide
CID 42956700
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
CID 136516784
N-(2-bromo-5-fluorophenyl)-3-(oxan-2-yl)propanamide
CID 113255462
N-(3-chloro-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956710
N-[3-(hydroxymethyl)phenyl]-3-(oxan-2-yl)propanamide
CID 63936119
N-[3-(aminomethyl)-4-fluorophenyl]-3-(oxan-2-yl)propanamide
CID 63953098
N-(2,5-dibromophenyl)-3-(oxolan-2-yl)propanamide
CID 55611657
N-(4-cyanophenyl)-3-(oxan-2-yl)propanamide
CID 63939812

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid?
The IUPAC name of 2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid (CID 115295879) is 2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid?
The canonical SMILES for 2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid is O=C(CCC1CCCCO1)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid?
The InChIKey is PGNBFYXUESWFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c16-13-6-4-10(9-12(13)15(19)20)17-14(18)7-5-11-3-1-2-8-21-11/h4,6,9,11H,1-3,5,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid?
2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid has a molecular weight of 356.22 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[3-(oxan-2-yl)propanoylamino]benzoic acid is sourced from PubChem (CID 115295879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).