3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid

C13H13NO5 — CID 10015614

IUPAC3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid
SMILESO=C(O)CCC1CC(C(=O)c2ccccc2)=[N+]([O-])O1
InChIInChI=1S/C13H13NO5/c15-12(16)7-6-10-8-11(14(18)19-10)13(17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKeyMNGJSUKJHQGLQS-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.39
Rot. Bonds5

About 3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid

3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid (PubChem CID 10015614) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid
PubChem CID10015614
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid
SMILESO=C(O)CCC1CC(C(=O)c2ccccc2)=[N+]([O-])O1
InChIInChI=1S/C13H13NO5/c15-12(16)7-6-10-8-11(14(18)19-10)13(17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)
InChIKeyMNGJSUKJHQGLQS-UHFFFAOYSA-N
XLogP1.39
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid?
The IUPAC name of 3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid (CID 10015614) is 3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid?
The canonical SMILES for 3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid is O=C(O)CCC1CC(C(=O)c2ccccc2)=[N+]([O-])O1.
What is the InChIKey of 3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid?
The InChIKey is MNGJSUKJHQGLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-12(16)7-6-10-8-11(14(18)19-10)13(17)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16).
What are the key properties of 3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid?
3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-benzoyl-2-oxido-4,5-dihydro-1,2-oxazol-2-ium-5-yl)propanoic acid is sourced from PubChem (CID 10015614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).