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

C9H13NO3 — CID 105440469

IUPAC5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid
SMILESCc1oc(C(=O)O)nc1CC(C)C
InChIInChI=1S/C9H13NO3/c1-5(2)4-7-6(3)13-8(10-7)9(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyGBKRUVAQCHRQRK-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.88
Rot. Bonds3

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

5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid (PubChem CID 105440469) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid
PubChem CID105440469
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid
SMILESCc1oc(C(=O)O)nc1CC(C)C
InChIInChI=1S/C9H13NO3/c1-5(2)4-7-6(3)13-8(10-7)9(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyGBKRUVAQCHRQRK-UHFFFAOYSA-N
XLogP1.88
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-methyl-1,3-oxazole-2-carboxylic acid
CID 130056638
2-tert-butyl-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374559
5-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid
CID 82412941
2-(2-methylfuran-3-yl)-4-(2-methylpropyl)-1,3-oxazole-5-carboxylic acid
CID 114374677
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
4-cyclopropyl-5-methyl-1,3-oxazole-2-carboxylic acid
CID 105433312
2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid
CID 844972
2-(azetidin-3-ylmethyl)-5-methyl-4-(2-methylpropyl)-1,3-oxazole
CID 105462160
5-(aminomethyl)-4-methyl-1,3-oxazole-2-carboxylic acid
CID 115012127
[5-methyl-2-(2-methylpropyl)-1,3-oxazol-4-yl]methanamine
CID 82503114
4-(2-methylpropyl)-2-(oxan-4-yl)-1,3-oxazole-5-carboxylic acid
CID 114374696

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid (CID 105440469) is 5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid is Cc1oc(C(=O)O)nc1CC(C)C.
What is the InChIKey of 5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid?
The InChIKey is GBKRUVAQCHRQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5(2)4-7-6(3)13-8(10-7)9(11)12/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid?
5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(2-methylpropyl)-1,3-oxazole-2-carboxylic acid is sourced from PubChem (CID 105440469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).