2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid

C13H13NO4 — CID 116918123

IUPAC2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
SMILESCc1nc2ccc(C(=O)C(C)(C)C(=O)O)cc2o1
InChIInChI=1S/C13H13NO4/c1-7-14-9-5-4-8(6-10(9)18-7)11(15)13(2,3)12(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeyRYLKGYIVLPXQGX-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.43
Rot. Bonds3

About 2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid

2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid (PubChem CID 116918123) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
PubChem CID116918123
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid
SMILESCc1nc2ccc(C(=O)C(C)(C)C(=O)O)cc2o1
InChIInChI=1S/C13H13NO4/c1-7-14-9-5-4-8(6-10(9)18-7)11(15)13(2,3)12(16)17/h4-6H,1-3H3,(H,16,17)
InChIKeyRYLKGYIVLPXQGX-UHFFFAOYSA-N
XLogP2.43
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-3-[(2-methyl-1,3-benzoxazol-6-yl)amino]-3-oxopropanoic acid
CID 115163948
2-methyl-1,3-benzoxazole-6-carboxamide
CID 82490560
4-(2-methyl-1,3-benzoxazol-6-yl)-4-oxobutanoic acid
CID 82495960
cyclopropyl-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 82491485
2,2-dimethyl-3-[methyl-(2-methyl-1,3-benzoxazol-6-yl)amino]propanoic acid
CID 115136508
N,2-dimethyl-1,3-benzoxazole-6-carbothioamide
CID 116827719
2-methyl-N-(1-phenylethyl)-1,3-benzoxazole-6-carboxamide
CID 110765208
2-methyl-N-(1,3-thiazol-2-yl)-1,3-benzoxazole-6-carboxamide
CID 110765316
2-hydroxy-2-(2-methyl-1,3-benzoxazol-6-yl)acetic acid
CID 131325865
N-(4-carbamoylphenyl)-2-methyl-1,3-benzoxazole-6-carboxamide
CID 110765302
2-(2-methyl-1,3-benzoxazol-6-yl)propane-2-thiol
CID 116866628
2-(2-methyl-1,3-benzoxazol-6-yl)propan-2-amine
CID 82403969

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid (CID 116918123) is 2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid is Cc1nc2ccc(C(=O)C(C)(C)C(=O)O)cc2o1.
What is the InChIKey of 2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid?
The InChIKey is RYLKGYIVLPXQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-7-14-9-5-4-8(6-10(9)18-7)11(15)13(2,3)12(16)17/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid?
2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid has a molecular weight of 247.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2-methyl-1,3-benzoxazol-6-yl)-3-oxopropanoic acid is sourced from PubChem (CID 116918123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).