6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one

C13H15NO4 — CID 116923098

IUPAC6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCCC(CO)C(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H15NO4/c1-3-8(7-15)12(16)9-4-5-10-11(6-9)18-13(17)14(10)2/h4-6,8,15H,3,7H2,1-2H3
InChIKeyNNBFUXJJBSGFOZ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.33
Rot. Bonds4

About 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one

6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one (PubChem CID 116923098) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
PubChem CID116923098
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one
SMILESCCC(CO)C(=O)c1ccc2c(c1)oc(=O)n2C
InChIInChI=1S/C13H15NO4/c1-3-8(7-15)12(16)9-4-5-10-11(6-9)18-13(17)14(10)2/h4-6,8,15H,3,7H2,1-2H3
InChIKeyNNBFUXJJBSGFOZ-UHFFFAOYSA-N
XLogP1.33
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-ethylhexanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275018
2-amino-3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
CID 116920547
3-ethyl-6-(2-propylpentanoyl)-1,3-benzoxazol-2-one
CID 82984978
3-methyl-2-oxo-1,3-benzoxazole-6-carbohydrazide
CID 116843326
ethyl 2-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxoacetate
CID 55054066
6-hexanoyl-3-methyl-1,3-benzoxazol-2-one
CID 55053743
3-methyl-6-(2-piperidin-1-ylpropanoyl)-1,3-benzoxazol-2-one
CID 11055336
methyl 3-methyl-2-oxo-1,3-benzoxazole-6-carboxylate
CID 15122885
6-(2,2-dimethylpropanoyl)-3-methyl-1,3-benzoxazol-2-one
CID 62275157
3-ethyl-6-(2-methylpropanoyl)-1,3-benzoxazol-2-one
CID 62298450
3-methyl-6-[2-(methylamino)acetyl]-1,3-benzoxazol-2-one
CID 13038876
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 15644560

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one (CID 116923098) is 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one is CCC(CO)C(=O)c1ccc2c(c1)oc(=O)n2C.
What is the InChIKey of 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is NNBFUXJJBSGFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-8(7-15)12(16)9-4-5-10-11(6-9)18-13(17)14(10)2/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one?
6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(hydroxymethyl)butanoyl]-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 116923098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).