3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid

C14H15BrN2O3 — CID 119911967

IUPAC3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ncc(-c2ccccc2Br)o1
InChIInChI=1S/C14H15BrN2O3/c1-17(7-6-14(18)19)9-13-16-8-12(20-13)10-4-2-3-5-11(10)15/h2-5,8H,6-7,9H2,1H3,(H,18,19)
InChIKeyKHILOSXELVLMAO-UHFFFAOYSA-N
MW339.19 g/mol
LogP3.01
Rot. Bonds6

About 3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid

3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid (PubChem CID 119911967) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid
PubChem CID119911967
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ncc(-c2ccccc2Br)o1
InChIInChI=1S/C14H15BrN2O3/c1-17(7-6-14(18)19)9-13-16-8-12(20-13)10-4-2-3-5-11(10)15/h2-5,8H,6-7,9H2,1H3,(H,18,19)
InChIKeyKHILOSXELVLMAO-UHFFFAOYSA-N
XLogP3.01
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid?
The IUPAC name of 3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid (CID 119911967) is 3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1ncc(-c2ccccc2Br)o1.
What is the InChIKey of 3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid?
The InChIKey is KHILOSXELVLMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c1-17(7-6-14(18)19)9-13-16-8-12(20-13)10-4-2-3-5-11(10)15/h2-5,8H,6-7,9H2,1H3,(H,18,19).
What are the key properties of 3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid?
3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid has a molecular weight of 339.19 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-bromophenyl)-1,3-oxazol-2-yl]methyl-methylamino]propanoic acid is sourced from PubChem (CID 119911967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).