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

C13H15NO4 — CID 117375661

IUPAC2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
SMILESCn1c(=O)oc2ccc(CC(C)(C)C(=O)O)cc21
InChIInChI=1S/C13H15NO4/c1-13(2,11(15)16)7-8-4-5-10-9(6-8)14(3)12(17)18-10/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyMQRWJVUMCJKHDP-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.78
Rot. Bonds3

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

2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid (PubChem CID 117375661) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
PubChem CID117375661
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
SMILESCn1c(=O)oc2ccc(CC(C)(C)C(=O)O)cc21
InChIInChI=1S/C13H15NO4/c1-13(2,11(15)16)7-8-4-5-10-9(6-8)14(3)12(17)18-10/h4-6H,7H2,1-3H3,(H,15,16)
InChIKeyMQRWJVUMCJKHDP-UHFFFAOYSA-N
XLogP1.78
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid
CID 82494222
(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylazanium
CID 143272906
1-tert-butyl-3-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 110775584
2-methyl-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butanoic acid
CID 116926949
6-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)hexanoic acid
CID 98033149
2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)-N-phenylacetamide
CID 110774161
(E)-5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pent-2-enoic acid
CID 116865969
N-methyl-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]carbamoyl bromide
CID 115193812
1-methyl-1-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]urea
CID 115168436
1-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)ethyl]-3-propylurea
CID 110776303
6-(2-amino-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 82494051
5-(3-chloropropyl)-3-methyl-1,3-benzoxazol-2-one
CID 116926676

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid (CID 117375661) is 2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid is Cn1c(=O)oc2ccc(CC(C)(C)C(=O)O)cc21.
What is the InChIKey of 2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid?
The InChIKey is MQRWJVUMCJKHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13(2,11(15)16)7-8-4-5-10-9(6-8)14(3)12(17)18-10/h4-6H,7H2,1-3H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid?
2,2-dimethyl-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.78, 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-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)propanoic acid is sourced from PubChem (CID 117375661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).