2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid

C13H15NO4 — CID 117375581

IUPAC2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid
SMILESCC(Cc1ccc(N2OCCC2=O)cc1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-9(13(16)17)8-10-2-4-11(5-3-10)14-12(15)6-7-18-14/h2-5,9H,6-8H2,1H3,(H,16,17)
InChIKeyCEHQSQCJKFPERL-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.62
Rot. Bonds4

About 2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid

2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid (PubChem CID 117375581) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid
PubChem CID117375581
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid
SMILESCC(Cc1ccc(N2OCCC2=O)cc1)C(=O)O
InChIInChI=1S/C13H15NO4/c1-9(13(16)17)8-10-2-4-11(5-3-10)14-12(15)6-7-18-14/h2-5,9H,6-8H2,1H3,(H,16,17)
InChIKeyCEHQSQCJKFPERL-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-aminopropyl)phenyl]-1,2-oxazolidin-3-one
CID 117314462
2-[4-(3-hydroxypropyl)phenyl]-1,2-oxazolidin-3-one
CID 117315639
(2R)-3-[4-[(1R)-1-carboxyethyl]phenyl]-2-methylpropanoic acid
CID 14367773
3-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylpropanoic acid
CID 82514060
2-methyl-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 82512928
2-[4-(2-amino-2-methylpropyl)phenyl]-1,2-oxazolidin-3-one
CID 117340817
2-methyl-3-[4-[(4-morpholin-4-ylbenzoyl)amino]phenyl]propanoic acid
CID 120541058
2-(3-oxo-1,2-oxazolidin-2-yl)-3-phenylpropanoic acid
CID 10105471
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
2-methyl-3-[4-[2-oxo-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)imidazolidin-1-yl]phenyl]propanoic acid;hydrochloride
CID 18943544
2-methyl-3-[4-(1,2,2-trifluoroethyl)phenyl]propanoic acid
CID 84728609
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid (CID 117375581) is 2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid is CC(Cc1ccc(N2OCCC2=O)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid?
The InChIKey is CEHQSQCJKFPERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-9(13(16)17)8-10-2-4-11(5-3-10)14-12(15)6-7-18-14/h2-5,9H,6-8H2,1H3,(H,16,17).
What are the key properties of 2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid?
2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(3-oxo-1,2-oxazolidin-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 117375581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).