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

C7H9NO4 — CID 83856641

IUPAC2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid
SMILESCC(Cc1cc(=O)[nH]o1)C(=O)O
InChIInChI=1S/C7H9NO4/c1-4(7(10)11)2-5-3-6(9)8-12-5/h3-4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyRKAWHSPHUAWUJH-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.23
Rot. Bonds3

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

2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid (PubChem CID 83856641) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid
PubChem CID83856641
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid
SMILESCC(Cc1cc(=O)[nH]o1)C(=O)O
InChIInChI=1S/C7H9NO4/c1-4(7(10)11)2-5-3-6(9)8-12-5/h3-4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyRKAWHSPHUAWUJH-UHFFFAOYSA-N
XLogP0.23
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-oxo-1,2-oxazol-5-yl)methylazanium
CID 6971146
3-methyl-2-(3-oxo-1,2-oxazol-5-yl)hexanoic acid
CID 175151298
5-[6,10-dihydroxy-2,2,14,14-tetramethyl-15-(3-oxo-1,2-oxazol-5-yl)pentadecyl]-1,2-oxazol-3-one
CID 59659706
5-[[4-(hydroxymethyl)phenyl]methyl]-1,2-oxazol-3-one
CID 122647670
3-(5-ethyl-1,2-oxazol-3-yl)-2-methylpropanoic acid
CID 83828594
3-methyl-N-[(3-oxo-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carboxamide
CID 178147964
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
3-(2-ethyl-3-oxo-1H-pyrazol-5-yl)-2-methylpropanoic acid
CID 112713125
3-(4-chloro-1-benzofuran-2-yl)-2-methylpropanoic acid
CID 117119938
3-(4-fluoro-1-benzofuran-2-yl)-2-methylpropanoic acid
CID 117119937
3-(2-ethyl-4,5-dimethoxyphenyl)-2-methylpropanoic acid
CID 117384067

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid (CID 83856641) is 2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid is CC(Cc1cc(=O)[nH]o1)C(=O)O.
What is the InChIKey of 2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid?
The InChIKey is RKAWHSPHUAWUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-4(7(10)11)2-5-3-6(9)8-12-5/h3-4H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid?
2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid has a molecular weight of 171.15 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-oxo-1,2-oxazol-5-yl)propanoic acid is sourced from PubChem (CID 83856641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).