4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid

C7H7NO5 — CID 5325770

IUPAC4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
SMILESCOC(=O)c1c(C)noc1C(=O)O
InChIInChI=1S/C7H7NO5/c1-3-4(7(11)12-2)5(6(9)10)13-8-3/h1-2H3,(H,9,10)
InChIKeyZJUBWBUSRLCUKY-UHFFFAOYSA-N
MW185.13 g/mol
LogP0.47
Rot. Bonds2

About 4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid

4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid (PubChem CID 5325770) has the molecular formula C7H7NO5 and a molecular weight of 185.13 g/mol. Its IUPAC name is 4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
PubChem CID5325770
Molecular FormulaC7H7NO5
Molecular Weight185.13 g/mol
Exact Mass185.03
IUPAC Name4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
SMILESCOC(=O)c1c(C)noc1C(=O)O
InChIInChI=1S/C7H7NO5/c1-3-4(7(11)12-2)5(6(9)10)13-8-3/h1-2H3,(H,9,10)
InChIKeyZJUBWBUSRLCUKY-UHFFFAOYSA-N
XLogP0.47
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.13
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid (CID 5325770) is 4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid is COC(=O)c1c(C)noc1C(=O)O.
What is the InChIKey of 4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid?
The InChIKey is ZJUBWBUSRLCUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO5/c1-3-4(7(11)12-2)5(6(9)10)13-8-3/h1-2H3,(H,9,10).
What are the key properties of 4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid?
4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid has a molecular weight of 185.13 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 5325770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).