5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid

C9H11NO4 — CID 105450482

IUPAC5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(C2CCOCC2)on1
InChIInChI=1S/C9H11NO4/c11-9(12)7-5-8(14-10-7)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12)
InChIKeyTZGYCQCUICESQH-UHFFFAOYSA-N
MW197.19 g/mol
LogP1.27
Rot. Bonds2

About 5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid

5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 105450482) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID105450482
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(C2CCOCC2)on1
InChIInChI=1S/C9H11NO4/c11-9(12)7-5-8(14-10-7)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12)
InChIKeyTZGYCQCUICESQH-UHFFFAOYSA-N
XLogP1.27
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid (CID 105450482) is 5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(C2CCOCC2)on1.
What is the InChIKey of 5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is TZGYCQCUICESQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-9(12)7-5-8(14-10-7)6-1-3-13-4-2-6/h5-6H,1-4H2,(H,11,12).
What are the key properties of 5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid?
5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 105450482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).