4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid

C9H11NO4 — CID 96758455

IUPAC4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ccon2)CCOCC1
InChIInChI=1S/C9H11NO4/c11-8(12)9(2-5-13-6-3-9)7-1-4-14-10-7/h1,4H,2-3,5-6H2,(H,11,12)
InChIKeyBFXPOQYCRYCYLK-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.81
Rot. Bonds2

About 4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid

4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid (PubChem CID 96758455) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid
PubChem CID96758455
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2ccon2)CCOCC1
InChIInChI=1S/C9H11NO4/c11-8(12)9(2-5-13-6-3-9)7-1-4-14-10-7/h1,4H,2-3,5-6H2,(H,11,12)
InChIKeyBFXPOQYCRYCYLK-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid (CID 96758455) is 4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid is O=C(O)C1(c2ccon2)CCOCC1.
What is the InChIKey of 4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid?
The InChIKey is BFXPOQYCRYCYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-8(12)9(2-5-13-6-3-9)7-1-4-14-10-7/h1,4H,2-3,5-6H2,(H,11,12).
What are the key properties of 4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid?
4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-oxazol-3-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 96758455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).