2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid

C15H14N2O3 — CID 67405884

IUPAC2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2nc(-c3cccn3C)oc2c1
InChIInChI=1S/C15H14N2O3/c1-9(15(18)19)10-5-6-11-13(8-10)20-14(16-11)12-4-3-7-17(12)2/h3-9H,1-2H3,(H,18,19)
InChIKeyYSETVYRWRGOYCX-UHFFFAOYSA-N
MW270.29 g/mol
LogP3.02
Rot. Bonds3

About 2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid

2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid (PubChem CID 67405884) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid
PubChem CID67405884
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2nc(-c3cccn3C)oc2c1
InChIInChI=1S/C15H14N2O3/c1-9(15(18)19)10-5-6-11-13(8-10)20-14(16-11)12-4-3-7-17(12)2/h3-9H,1-2H3,(H,18,19)
InChIKeyYSETVYRWRGOYCX-UHFFFAOYSA-N
XLogP3.02
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid?
The IUPAC name of 2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid (CID 67405884) is 2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid.
What is the SMILES notation for 2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid?
The canonical SMILES for 2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid is CC(C(=O)O)c1ccc2nc(-c3cccn3C)oc2c1.
What is the InChIKey of 2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid?
The InChIKey is YSETVYRWRGOYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-9(15(18)19)10-5-6-11-13(8-10)20-14(16-11)12-4-3-7-17(12)2/h3-9H,1-2H3,(H,18,19).
What are the key properties of 2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid?
2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid has a molecular weight of 270.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]propanoic acid is sourced from PubChem (CID 67405884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).