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

C13H19NO4 — CID 114374696

IUPAC4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)Cc1nc(C2CCOCC2)oc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-8(2)7-10-11(13(15)16)18-12(14-10)9-3-5-17-6-4-9/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyAXZZVQNSKJFGFX-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.47
Rot. Bonds4

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

4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid (PubChem CID 114374696) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid
PubChem CID114374696
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid
SMILESCC(C)Cc1nc(C2CCOCC2)oc1C(=O)O
InChIInChI=1S/C13H19NO4/c1-8(2)7-10-11(13(15)16)18-12(14-10)9-3-5-17-6-4-9/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyAXZZVQNSKJFGFX-UHFFFAOYSA-N
XLogP2.47
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethyl-2-(oxolan-3-yl)-1,3-oxazole-5-carboxylic acid
CID 104842551
2-(2-cyclopentylethyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374693
2-tert-butyl-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374559
2-(4-tert-butylcyclohexyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842337
2-(1-methoxyethyl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374798
4-(2-methylpropyl)-2-(1-methylsulfonylethyl)-1,3-oxazole-5-carboxylic acid
CID 114374651
2,4-dicyclopropyl-1,3-oxazole-5-carboxylic acid
CID 114374227
ethyl 2-[5-methyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]acetate
CID 102525599
3-[(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)amino]butanoic acid
CID 120522817
2-(oxan-3-yl)-4-propan-2-yl-1,3-oxazole-5-carboxylic acid
CID 114373443
4-ethyl-2-(3-tricyclo[3.2.1.02,4]octanyl)-1,3-oxazole-5-carboxylic acid
CID 114097257
ethyl 2-(2-methyloxolan-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylate
CID 114372659

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid (CID 114374696) is 4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid is CC(C)Cc1nc(C2CCOCC2)oc1C(=O)O.
What is the InChIKey of 4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is AXZZVQNSKJFGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)7-10-11(13(15)16)18-12(14-10)9-3-5-17-6-4-9/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid?
4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 114374696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).