3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid

C14H11N3O3 — CID 116833992

IUPAC3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid
SMILESO=C(O)CC(c1ccc2ncoc2c1)c1ccncn1
InChIInChI=1S/C14H11N3O3/c18-14(19)6-10(11-3-4-15-7-16-11)9-1-2-12-13(5-9)20-8-17-12/h1-5,7-8,10H,6H2,(H,18,19)
InChIKeyJYZZVIOUBJJORP-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.22
Rot. Bonds4

About 3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid

3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid (PubChem CID 116833992) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid
PubChem CID116833992
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid
SMILESO=C(O)CC(c1ccc2ncoc2c1)c1ccncn1
InChIInChI=1S/C14H11N3O3/c18-14(19)6-10(11-3-4-15-7-16-11)9-1-2-12-13(5-9)20-8-17-12/h1-5,7-8,10H,6H2,(H,18,19)
InChIKeyJYZZVIOUBJJORP-UHFFFAOYSA-N
XLogP2.22
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzoxazol-6-yl)-3-(5-bromo-1H-imidazol-2-yl)propanoic acid
CID 116834250
3-pyrimidin-4-ylbutanoic acid
CID 82597054
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715
2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine
CID 116833862
3-(2-fluorophenyl)-3-pyrimidin-4-ylpropanoic acid
CID 116833998
1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
CID 116830039
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
4-amino-3-pyrimidin-4-ylbutanoic acid
CID 66097677
6-propan-2-yl-1,3-benzoxazole
CID 21354846
3-(5-bromo-2-methoxyphenyl)-3-pyrimidin-4-ylpropanoic acid
CID 116833984
1-(1,3-benzoxazol-6-yl)-1-hydroxy-3-methylbutan-2-one
CID 116836015
3-(5-chlorothiophen-2-yl)-3-pyrimidin-4-ylpropanoic acid
CID 116833981

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid?
The IUPAC name of 3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid (CID 116833992) is 3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid.
What is the SMILES notation for 3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid?
The canonical SMILES for 3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid is O=C(O)CC(c1ccc2ncoc2c1)c1ccncn1.
What is the InChIKey of 3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid?
The InChIKey is JYZZVIOUBJJORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c18-14(19)6-10(11-3-4-15-7-16-11)9-1-2-12-13(5-9)20-8-17-12/h1-5,7-8,10H,6H2,(H,18,19).
What are the key properties of 3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid?
3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid has a molecular weight of 269.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-6-yl)-3-pyrimidin-4-ylpropanoic acid is sourced from PubChem (CID 116833992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).