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

C10H13NO4 — CID 105464779

IUPAC3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESCc1noc(C(=O)O)c1C1CCOCC1
InChIInChI=1S/C10H13NO4/c1-6-8(7-2-4-14-5-3-7)9(10(12)13)15-11-6/h7H,2-5H2,1H3,(H,12,13)
InChIKeyXSLHFLBCYWVAAH-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.58
Rot. Bonds2

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

3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 105464779) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID105464779
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid
SMILESCc1noc(C(=O)O)c1C1CCOCC1
InChIInChI=1S/C10H13NO4/c1-6-8(7-2-4-14-5-3-7)9(10(12)13)15-11-6/h7H,2-5H2,1H3,(H,12,13)
InChIKeyXSLHFLBCYWVAAH-UHFFFAOYSA-N
XLogP1.58
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-piperidin-3-yl-1,2-oxazole-5-carboxylic acid
CID 105463920
5-amino-4-(oxan-4-yl)-1,2-oxazole-3-carboxylic acid
CID 84678934
4-cyclopentyl-5-methyl-1,2-oxazole-3-carboxylic acid
CID 83637343
4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
CID 5325770
3-methyl-5-(oxan-4-yl)pyridine-2-carboxylic acid
CID 171365286
5-methyl-2-(oxolan-3-yl)-1H-imidazole-4-carboxylic acid
CID 115020549
3-chloro-4-(oxan-2-yl)-1,2-oxazole-5-carboxylic acid
CID 105490287
4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid
CID 114374696
[4-methyl-3-(oxan-4-yl)-2-pyridinyl] hydrogen carbonate
CID 122698511
4-bromo-3-cyclopropyl-1,2-oxazole-5-carboxylic acid
CID 84695249
5-(oxolan-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382908
4-cyclopentyl-5-methoxy-1,2-oxazole-3-carboxylic acid
CID 105464783

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid (CID 105464779) is 3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid is Cc1noc(C(=O)O)c1C1CCOCC1.
What is the InChIKey of 3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is XSLHFLBCYWVAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-6-8(7-2-4-14-5-3-7)9(10(12)13)15-11-6/h7H,2-5H2,1H3,(H,12,13).
What are the key properties of 3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid?
3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxan-4-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 105464779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).