methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate

C11H13F3N2O4 — CID 3713290

IUPACmethyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1nc(C)oc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c1-6-16-8(9(20-6)11(12,13)14)10(18)15-5-3-4-7(17)19-2/h3-5H2,1-2H3,(H,15,18)
InChIKeyMQQAGNUFUXLBDJ-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.68
Rot. Bonds5

About methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate

methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate (PubChem CID 3713290) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate
PubChem CID3713290
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Namemethyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1nc(C)oc1C(F)(F)F
InChIInChI=1S/C11H13F3N2O4/c1-6-16-8(9(20-6)11(12,13)14)10(18)15-5-3-4-7(17)19-2/h3-5H2,1-2H3,(H,15,18)
InChIKeyMQQAGNUFUXLBDJ-UHFFFAOYSA-N
XLogP1.68
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate (CID 3713290) is methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate is COC(=O)CCCNC(=O)c1nc(C)oc1C(F)(F)F.
What is the InChIKey of methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate?
The InChIKey is MQQAGNUFUXLBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-6-16-8(9(20-6)11(12,13)14)10(18)15-5-3-4-7(17)19-2/h3-5H2,1-2H3,(H,15,18).
What are the key properties of methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate?
methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate has a molecular weight of 294.23 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]butanoate is sourced from PubChem (CID 3713290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).