3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

C13H15NO4 — CID 82480494

IUPAC3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCc1ccc(CN2C(=O)OCC2C(=O)O)cc1C
InChIInChI=1S/C13H15NO4/c1-8-3-4-10(5-9(8)2)6-14-11(12(15)16)7-18-13(14)17/h3-5,11H,6-7H2,1-2H3,(H,15,16)
InChIKeyHYYQDWIWGNDZGH-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.71
Rot. Bonds3

About 3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid

3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (PubChem CID 82480494) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
PubChem CID82480494
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
SMILESCc1ccc(CN2C(=O)OCC2C(=O)O)cc1C
InChIInChI=1S/C13H15NO4/c1-8-3-4-10(5-9(8)2)6-14-11(12(15)16)7-18-13(14)17/h3-5,11H,6-7H2,1-2H3,(H,15,16)
InChIKeyHYYQDWIWGNDZGH-UHFFFAOYSA-N
XLogP1.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of 3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid (CID 82480494) is 3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for 3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is Cc1ccc(CN2C(=O)OCC2C(=O)O)cc1C.
What is the InChIKey of 3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is HYYQDWIWGNDZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-8-3-4-10(5-9(8)2)6-14-11(12(15)16)7-18-13(14)17/h3-5,11H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid?
3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylphenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 82480494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).