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

C10H13NO4 — CID 115082568

IUPAC2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CC2CCOCC2)n1
InChIInChI=1S/C10H13NO4/c12-10(13)8-6-15-9(11-8)5-7-1-3-14-4-2-7/h6-7H,1-5H2,(H,12,13)
InChIKeyCXJBEBHLPGLYLB-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.34
Rot. Bonds3

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

2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid (PubChem CID 115082568) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid
PubChem CID115082568
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(CC2CCOCC2)n1
InChIInChI=1S/C10H13NO4/c12-10(13)8-6-15-9(11-8)5-7-1-3-14-4-2-7/h6-7H,1-5H2,(H,12,13)
InChIKeyCXJBEBHLPGLYLB-UHFFFAOYSA-N
XLogP1.34
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid (CID 115082568) is 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(CC2CCOCC2)n1.
What is the InChIKey of 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid?
The InChIKey is CXJBEBHLPGLYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c12-10(13)8-6-15-9(11-8)5-7-1-3-14-4-2-7/h6-7H,1-5H2,(H,12,13).
What are the key properties of 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid?
2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 115082568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).