3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid

C13H15NO4 — CID 116926796

IUPAC3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid
SMILESCC(CC(=O)O)Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H15NO4/c1-8(6-12(15)16)5-9-3-4-10-11(7-9)18-13(17)14(10)2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyCVKITNNNOHLXTM-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.78
Rot. Bonds4

About 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid

3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid (PubChem CID 116926796) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid
PubChem CID116926796
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid
SMILESCC(CC(=O)O)Cc1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H15NO4/c1-8(6-12(15)16)5-9-3-4-10-11(7-9)18-13(17)14(10)2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16)
InChIKeyCVKITNNNOHLXTM-UHFFFAOYSA-N
XLogP1.78
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(aminomethyl)-3-methylbutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116931129
3-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-3-oxopropanoic acid
CID 115163423
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]-2-oxoacetic acid
CID 115141348
2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)acetohydrazide
CID 116843407
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560
2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfanyl]propanoic acid
CID 116852454
3-methyl-6-[(3-oxobutylamino)methyl]-1,3-benzoxazol-2-one
CID 115235713
6-(methoxymethyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932265
N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]-2-oxopropanamide
CID 115175681
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]carbamoyl bromide
CID 115193810
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]-3-phenylurea
CID 110776289
2-chloro-N-[2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)ethyl]acetamide
CID 115162152

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid?
The IUPAC name of 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid (CID 116926796) is 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid.
What is the SMILES notation for 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid?
The canonical SMILES for 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid is CC(CC(=O)O)Cc1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid?
The InChIKey is CVKITNNNOHLXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(6-12(15)16)5-9-3-4-10-11(7-9)18-13(17)14(10)2/h3-4,7-8H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid?
3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)butanoic acid is sourced from PubChem (CID 116926796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).