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

C12H11NO4 — CID 116918442

IUPAC4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc2ncoc2c1)C(=O)O
InChIInChI=1S/C12H11NO4/c1-7(12(15)16)4-10(14)8-2-3-9-11(5-8)17-6-13-9/h2-3,5-7H,4H2,1H3,(H,15,16)
InChIKeyXBZJXKMZUGFTBQ-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.12
Rot. Bonds4

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

4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid (PubChem CID 116918442) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid
PubChem CID116918442
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)c1ccc2ncoc2c1)C(=O)O
InChIInChI=1S/C12H11NO4/c1-7(12(15)16)4-10(14)8-2-3-9-11(5-8)17-6-13-9/h2-3,5-7H,4H2,1H3,(H,15,16)
InChIKeyXBZJXKMZUGFTBQ-UHFFFAOYSA-N
XLogP2.12
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-Benzoxazol-5-yl)acetic acid
CID 1473107
2-Methyl-1,3-benzoxazole-6-carboxylic acid
CID 18475689
2-Methyl-6-phenylbenzoxazole
CID 653180
(2-Benzooxazol-6-yl-ethyl)-((R)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amine
CID 10641613
1-[2-(3-Methoxyphenyl)-1,3-benzoxazole-6-carbonyl]isonipecotic acid methyl ester
CID 24790185
(E)-3-[4-[(E)-1-(1,3-benzoxazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66800384
6-Benzoxazoleethanol, beta-methyl-2-phenyl-
CID 39949
6-Benzoxazoleacetic acid, alpha-methyl-2-phenyl-
CID 39950
6-Benzoxazoleacetic acid, 2-phenyl-
CID 43931
2-Phenyl-1,3-benzoxazole-6-carboxylic acid
CID 10900714
1,3-Benzoxazole-5-carboxylic acid
CID 19006767
Methyl 1,3-benzoxazole-5-carboxylate
CID 589828

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid (CID 116918442) is 4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid is CC(CC(=O)c1ccc2ncoc2c1)C(=O)O.
What is the InChIKey of 4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid?
The InChIKey is XBZJXKMZUGFTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-7(12(15)16)4-10(14)8-2-3-9-11(5-8)17-6-13-9/h2-3,5-7H,4H2,1H3,(H,15,16).
What are the key properties of 4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid?
4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid has a molecular weight of 233.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-6-yl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 116918442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).