2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid

C12H11NO5 — CID 116918130

IUPAC2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
SMILESCC(C)(C(=O)O)C(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H11NO5/c1-12(2,10(15)16)9(14)6-3-4-7-8(5-6)18-11(17)13-7/h3-5H,1-2H3,(H,13,17)(H,15,16)
InChIKeyAESGQFLJKCJSFW-UHFFFAOYSA-N
MW249.22 g/mol
LogP1.41
Rot. Bonds3

About 2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid

2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid (PubChem CID 116918130) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
PubChem CID116918130
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
SMILESCC(C)(C(=O)O)C(=O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H11NO5/c1-12(2,10(15)16)9(14)6-3-4-7-8(5-6)18-11(17)13-7/h3-5H,1-2H3,(H,13,17)(H,15,16)
InChIKeyAESGQFLJKCJSFW-UHFFFAOYSA-N
XLogP1.41
TPSA100.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
6-(3,5,5-trimethylhexanoyl)-3H-1,3-benzoxazol-2-one
CID 43161895
2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115136583
6-(4-methoxybenzoyl)-3H-1,3-benzoxazol-2-one
CID 3059536
2-hydroxyethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 116862950
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
(2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate
CID 130411398
2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
CID 115128107

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid (CID 116918130) is 2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid is CC(C)(C(=O)O)C(=O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid?
The InChIKey is AESGQFLJKCJSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-12(2,10(15)16)9(14)6-3-4-7-8(5-6)18-11(17)13-7/h3-5H,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid?
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid has a molecular weight of 249.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid is sourced from PubChem (CID 116918130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).