3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid

C13H13NO5 — CID 116871960

IUPAC3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccc3oc(=O)[nH]c3c2)COC1
InChIInChI=1S/C13H13NO5/c15-11(16)3-4-13(6-18-7-13)8-1-2-10-9(5-8)14-12(17)19-10/h1-2,5H,3-4,6-7H2,(H,14,17)(H,15,16)
InChIKeyIANYUVGRXGJVDI-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.25
Rot. Bonds4

About 3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid

3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid (PubChem CID 116871960) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
PubChem CID116871960
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
SMILESO=C(O)CCC1(c2ccc3oc(=O)[nH]c3c2)COC1
InChIInChI=1S/C13H13NO5/c15-11(16)3-4-13(6-18-7-13)8-1-2-10-9(5-8)14-12(17)19-10/h1-2,5H,3-4,6-7H2,(H,14,17)(H,15,16)
InChIKeyIANYUVGRXGJVDI-UHFFFAOYSA-N
XLogP1.25
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-(3-hydroxypropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871718
5-[3-[2-(methylamino)ethyl]oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116869696
5-[3-(2-amino-2-methylpropyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116870011
3-[3-(2-methyl-3H-benzimidazol-5-yl)oxetan-3-yl]propanoic acid
CID 116871956
2-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid
CID 116872084
5-[3-(trifluoromethyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116875894
5-[1-(hydroxymethyl)-2,2-dimethylcyclopropyl]-3H-1,3-benzoxazol-2-one
CID 116842709
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 12925401
5-[3-(3-aminocyclobutyl)oxetan-3-yl]-3H-1,3-benzoxazol-2-one
CID 116871347
3-[3-[4-(2-methylpropyl)phenyl]oxetan-3-yl]propanoic acid
CID 116871921
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 82501414
4-[3-(1,3-benzoxazol-6-yl)oxetan-3-yl]butanoic acid
CID 116871995

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid?
The IUPAC name of 3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid (CID 116871960) is 3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid is O=C(O)CCC1(c2ccc3oc(=O)[nH]c3c2)COC1.
What is the InChIKey of 3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid?
The InChIKey is IANYUVGRXGJVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c15-11(16)3-4-13(6-18-7-13)8-1-2-10-9(5-8)14-12(17)19-10/h1-2,5H,3-4,6-7H2,(H,14,17)(H,15,16).
What are the key properties of 3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid?
3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-oxo-3H-1,3-benzoxazol-5-yl)oxetan-3-yl]propanoic acid is sourced from PubChem (CID 116871960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).