3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid

C9H13NO5 — CID 134225165

IUPAC3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid
SMILESCC1=NOC(CCC(=O)O)(CC(=O)O)C1
InChIInChI=1S/C9H13NO5/c1-6-4-9(15-10-6,5-8(13)14)3-2-7(11)12/h2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyKRCHFJVQUAUKNE-UHFFFAOYSA-N
MW215.20 g/mol
LogP0.86
Rot. Bonds5

About 3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid

3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid (PubChem CID 134225165) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is 3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid
PubChem CID134225165
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Name3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid
SMILESCC1=NOC(CCC(=O)O)(CC(=O)O)C1
InChIInChI=1S/C9H13NO5/c1-6-4-9(15-10-6,5-8(13)14)3-2-7(11)12/h2-5H2,1H3,(H,11,12)(H,13,14)
InChIKeyKRCHFJVQUAUKNE-UHFFFAOYSA-N
XLogP0.86
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid (CID 134225165) is 3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid is CC1=NOC(CCC(=O)O)(CC(=O)O)C1.
What is the InChIKey of 3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid?
The InChIKey is KRCHFJVQUAUKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-6-4-9(15-10-6,5-8(13)14)3-2-7(11)12/h2-5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid?
3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid has a molecular weight of 215.20 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(carboxymethyl)-3-methyl-4H-1,2-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 134225165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).