3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid

C13H17N3O4 — CID 107369401

IUPAC3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(NC1CCN2CCCCC12)c1cc(C(=O)O)on1
InChIInChI=1S/C13H17N3O4/c17-12(9-7-11(13(18)19)20-15-9)14-8-4-6-16-5-2-1-3-10(8)16/h7-8,10H,1-6H2,(H,14,17)(H,18,19)
InChIKeyGOVFVFDILBARAU-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.73
Rot. Bonds3

About 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid

3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 107369401) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid
PubChem CID107369401
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(NC1CCN2CCCCC12)c1cc(C(=O)O)on1
InChIInChI=1S/C13H17N3O4/c17-12(9-7-11(13(18)19)20-15-9)14-8-4-6-16-5-2-1-3-10(8)16/h7-8,10H,1-6H2,(H,14,17)(H,18,19)
InChIKeyGOVFVFDILBARAU-UHFFFAOYSA-N
XLogP0.73
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid (CID 107369401) is 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid is O=C(NC1CCN2CCCCC12)c1cc(C(=O)O)on1.
What is the InChIKey of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is GOVFVFDILBARAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c17-12(9-7-11(13(18)19)20-15-9)14-8-4-6-16-5-2-1-3-10(8)16/h7-8,10H,1-6H2,(H,14,17)(H,18,19).
What are the key properties of 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).