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

C12H13NO4 — CID 116964078

IUPAC2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
SMILESCCC(C(=O)O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H13NO4/c1-3-8(11(14)15)7-4-5-10-9(6-7)13(2)12(16)17-10/h4-6,8H,3H2,1-2H3,(H,14,15)
InChIKeyQKMHZHSNFOQXBT-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.71
Rot. Bonds3

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

2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid (PubChem CID 116964078) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
PubChem CID116964078
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
SMILESCCC(C(=O)O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C12H13NO4/c1-3-8(11(14)15)7-4-5-10-9(6-7)13(2)12(16)17-10/h4-6,8H,3H2,1-2H3,(H,14,15)
InChIKeyQKMHZHSNFOQXBT-UHFFFAOYSA-N
XLogP1.71
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[amino(hydroxy)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116939680
2-amino-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetamide
CID 116850801
5-[amino(bromo)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 116947662
ethyl 2-(methylamino)-2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetate
CID 116961355
3-methyl-5-[1-(methylamino)-2-oxopropyl]-1,3-benzoxazol-2-one
CID 116955912
5-(2-amino-1-phenylethyl)-3-methyl-1,3-benzoxazol-2-one
CID 82501887
5-(1-amino-3-methylbutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82496350
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116926949
5-(1,2-diamino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116932683
5-[2-hydroxy-1-(methylamino)propyl]-3-methyl-1,3-benzoxazol-2-one
CID 116859488
3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
2-methyl-3-[methyl-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]propanoic acid
CID 115219367

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid?
The IUPAC name of 2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid (CID 116964078) is 2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid.
What is the SMILES notation for 2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid?
The canonical SMILES for 2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid is CCC(C(=O)O)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid?
The InChIKey is QKMHZHSNFOQXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-8(11(14)15)7-4-5-10-9(6-7)13(2)12(16)17-10/h4-6,8H,3H2,1-2H3,(H,14,15).
What are the key properties of 2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid?
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid is sourced from PubChem (CID 116964078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).