ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid

C18H22N2O8 — CID 159865521

IUPACethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(=O)Cc1nc(C)c(C(=O)O)o1.CCOC(=O)c1oc(CC(C)=O)nc1C
InChIInChI=1S/C10H13NO4.C8H9NO4/c1-4-14-10(13)9-7(3)11-8(15-9)5-6(2)12;1-4(10)3-6-9-5(2)7(13-6)8(11)12/h4-5H2,1-3H3;3H2,1-2H3,(H,11,12)
InChIKeyNRRKQCSGQOHVHK-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.10
Rot. Bonds7

About ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid

ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 159865521) has the molecular formula C18H22N2O8 and a molecular weight of 394.38 g/mol. Its IUPAC name is ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Nameethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid
PubChem CID159865521
Molecular FormulaC18H22N2O8
Molecular Weight394.38 g/mol
Exact Mass394.14
IUPAC Nameethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid
SMILESCC(=O)Cc1nc(C)c(C(=O)O)o1.CCOC(=O)c1oc(CC(C)=O)nc1C
InChIInChI=1S/C10H13NO4.C8H9NO4/c1-4-14-10(13)9-7(3)11-8(15-9)5-6(2)12;1-4(10)3-6-9-5(2)7(13-6)8(11)12/h4-5H2,1-3H3;3H2,1-2H3,(H,11,12)
InChIKeyNRRKQCSGQOHVHK-UHFFFAOYSA-N
XLogP2.10
TPSA149.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid with MolForge

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Related Compounds

ethyl 4-methyl-2-[(4-methylphenyl)methyl]-1,3-oxazole-5-carboxylate
CID 59823769
ethyl 2-(4,5-dimethyl-1,3-oxazol-2-yl)acetate
CID 164562691
ethyl 2-(4,5-dimethyl-1,3-thiazol-2-yl)-4-methyl-1,3-oxazole-5-carboxylate
CID 102580283
4-ethoxycarbonyl-3-methyl-1,2-oxazole-5-carboxylic acid
CID 15692965
methyl 4-methyl-2-pentyl-1,3-oxazole-5-carboxylate
CID 132501836
ethyl 2-(3,5-dimethylanilino)-4-methyl-1,3-oxazole-5-carboxylate
CID 139225271
ethyl 2-(2,2-dimethylpropyl)-4-ethyl-1,3-oxazole-5-carboxylate
CID 104842658
ethyl 2-acetyl-4-(difluoromethyl)-1,3-oxazole-5-carboxylate
CID 169163089
ethyl 2-(2-ethoxy-2-oxoethyl)-5-methyl-1,3-oxazole-4-carboxylate
CID 102243359
ethyl 2-(methoxymethyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
CID 103199462
4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
CID 154853416
2,5-bis(ethoxycarbonyl)furan-3,4-diolate
CID 3453861

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid (CID 159865521) is ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid is CC(=O)Cc1nc(C)c(C(=O)O)o1.CCOC(=O)c1oc(CC(C)=O)nc1C.
What is the InChIKey of ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is NRRKQCSGQOHVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4.C8H9NO4/c1-4-14-10(13)9-7(3)11-8(15-9)5-6(2)12;1-4(10)3-6-9-5(2)7(13-6)8(11)12/h4-5H2,1-3H3;3H2,1-2H3,(H,11,12).
What are the key properties of ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid?
ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 394.38 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylate;4-methyl-2-(2-oxopropyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 159865521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).