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

C8H9NO5 — CID 15692965

IUPAC4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
SMILESCCOC(=O)c1c(C)noc1C(=O)O
InChIInChI=1S/C8H9NO5/c1-3-13-8(12)5-4(2)9-14-6(5)7(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyDVFPZXGRQGKNMV-UHFFFAOYSA-N
MW199.16 g/mol
LogP0.86
Rot. Bonds3

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

4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid (PubChem CID 15692965) has the molecular formula C8H9NO5 and a molecular weight of 199.16 g/mol. Its IUPAC name is 4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
PubChem CID15692965
Molecular FormulaC8H9NO5
Molecular Weight199.16 g/mol
Exact Mass199.05
IUPAC Name4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
SMILESCCOC(=O)c1c(C)noc1C(=O)O
InChIInChI=1S/C8H9NO5/c1-3-13-8(12)5-4(2)9-14-6(5)7(10)11/h3H2,1-2H3,(H,10,11)
InChIKeyDVFPZXGRQGKNMV-UHFFFAOYSA-N
XLogP0.86
TPSA89.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
CID 5325770
ethyl 5-(aminomethyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 10103857
ethyl 3-methyl-5-(methylcarbamoylamino)-1,2-oxazole-4-carboxylate
CID 70611676
ethyl 5-[(Z)-N-(4-bromoanilino)-C-ethoxycarbonylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 177429263
ethyl 5-[(E)-hydrazinylidenemethyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 14669023
ethyl 3-methyl-4-phenyl-1,2-oxazole-5-carboxylate
CID 14957307
methyl 5-(diethylcarbamoyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 15066157
ethyl 5-[(E)-N-[3,5-bis(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 155559620
ethyl 2-(aminomethyl)-4,6-dimethylpyrimidine-5-carboxylate
CID 167715134
diethyl 3-(2-phenylethyl)-1,2-oxazole-4,5-dicarboxylate
CID 146164028
ethyl 5-(2-chlorophenyl)-3-methyl-1,2-oxazole-4-carboxylate
CID 141465693
ethyl 4,5-dimethyl-1,2-oxazole-3-carboxylate
CID 11629661

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid (CID 15692965) is 4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid is CCOC(=O)c1c(C)noc1C(=O)O.
What is the InChIKey of 4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid?
The InChIKey is DVFPZXGRQGKNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO5/c1-3-13-8(12)5-4(2)9-14-6(5)7(10)11/h3H2,1-2H3,(H,10,11).
What are the key properties of 4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid?
4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid has a molecular weight of 199.16 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 15692965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).