2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid

C13H15NO4 — CID 116926949

IUPAC2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
SMILESCC(CCc1ccc2oc(=O)n(C)c2c1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-8(12(15)16)3-4-9-5-6-11-10(7-9)14(2)13(17)18-11/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyARFGVLNGODCFPI-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.78
Rot. Bonds4

About 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid

2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid (PubChem CID 116926949) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
PubChem CID116926949
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
SMILESCC(CCc1ccc2oc(=O)n(C)c2c1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-8(12(15)16)3-4-9-5-6-11-10(7-9)14(2)13(17)18-11/h5-8H,3-4H2,1-2H3,(H,15,16)
InChIKeyARFGVLNGODCFPI-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

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Related Compounds

3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
CID 98033149
(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
CID 116865969
2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid
CID 115219367
N-butan-2-yl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanamide
CID 110683389
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 117375661
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-(2-methylpropyl)acetamide
CID 110774091
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-propylurea
CID 110776303
1-amino-3-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]urea
CID 115192957
2-methyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115164147

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid?
The IUPAC name of 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid (CID 116926949) is 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid.
What is the SMILES notation for 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid?
The canonical SMILES for 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid is CC(CCc1ccc2oc(=O)n(C)c2c1)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid?
The InChIKey is ARFGVLNGODCFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8(12(15)16)3-4-9-5-6-11-10(7-9)14(2)13(17)18-11/h5-8H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid?
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-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 2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid is sourced from PubChem (CID 116926949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).