3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid

C14H12N3O3+ — CID 156748740

IUPAC3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2onc3ncccc23)cc1
InChIInChI=1S/C14H11N3O3/c18-12(19)5-9-17-7-3-10(4-8-17)13-11-2-1-6-15-14(11)16-20-13/h1-4,6-8H,5,9H2/p+1
InChIKeySUTQYZXJMYJFSG-UHFFFAOYSA-O
MW270.27 g/mol
LogP1.65
Rot. Bonds4

About 3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid

3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid (PubChem CID 156748740) has the molecular formula C14H12N3O3+ and a molecular weight of 270.27 g/mol. Its IUPAC name is 3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid
PubChem CID156748740
Molecular FormulaC14H12N3O3+
Molecular Weight270.27 g/mol
Exact Mass270.09
IUPAC Name3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccc(-c2onc3ncccc23)cc1
InChIInChI=1S/C14H11N3O3/c18-12(19)5-9-17-7-3-10(4-8-17)13-11-2-1-6-15-14(11)16-20-13/h1-4,6-8H,5,9H2/p+1
InChIKeySUTQYZXJMYJFSG-UHFFFAOYSA-O
XLogP1.65
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[1-(2-carboxyethyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propanoic acid dichloride
CID 15305748
3-[4-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyridin-1-ium-1-yl]propanoic acid
CID 156748765
1-([1,2]oxazolo[3,4-b]pyridin-3-yl)ethanone
CID 71435116
3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-1-ium-1-yl]propanoic acid;methyl 2,2,2-trifluoroacetate
CID 154673820
3-[4-(2-aminopyrimidin-4-yl)pyridazin-1-ium-1-yl]propanoic acid
CID 155762382
3-([1,3]oxazolo[4,5-b]pyridin-2-yl)propanoic acid
CID 82403009
3-quinolin-5-ylpropanoic acid
CID 81224223
2-(3-phenyl-2,1-benzoxazol-7-yl)acetamide
CID 14835400
3-(7-hydroxy-1,2-benzoxazol-3-yl)propanoic acid
CID 84674857
2-thieno[2,3-b]pyridin-3-ylacetic acid
CID 82402092
4-(2-methyl-3-pyridinyl)-4-oxobutanoic acid
CID 82402283
6-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]hexanoic acid
CID 59445283

Frequently Asked Questions

What is the IUPAC name of 3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid (CID 156748740) is 3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccc(-c2onc3ncccc23)cc1.
What is the InChIKey of 3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid?
The InChIKey is SUTQYZXJMYJFSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H11N3O3/c18-12(19)5-9-17-7-3-10(4-8-17)13-11-2-1-6-15-14(11)16-20-13/h1-4,6-8H,5,9H2/p+1.
What are the key properties of 3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid?
3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid has a molecular weight of 270.27 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-([1,2]oxazolo[3,4-b]pyridin-3-yl)pyridin-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 156748740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).