methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate

C13H17F3N2O4 — CID 2968032

IUPACmethyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)C1(NC(C)=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O4/c1-6(2)18-7(3)9(10(20)22-5)12(11(18)21,13(14,15)16)17-8(4)19/h6H,1-5H3,(H,17,19)
InChIKeyAXJNHSGLBWSTRA-UHFFFAOYSA-N
MW322.28 g/mol
LogP1.12
Rot. Bonds3

About methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 2968032) has the molecular formula C13H17F3N2O4 and a molecular weight of 322.28 g/mol. Its IUPAC name is methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID2968032
Molecular FormulaC13H17F3N2O4
Molecular Weight322.28 g/mol
Exact Mass322.11
IUPAC Namemethyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)C1(NC(C)=O)C(F)(F)F
InChIInChI=1S/C13H17F3N2O4/c1-6(2)18-7(3)9(10(20)22-5)12(11(18)21,13(14,15)16)17-8(4)19/h6H,1-5H3,(H,17,19)
InChIKeyAXJNHSGLBWSTRA-UHFFFAOYSA-N
XLogP1.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 2968032) is methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)C1(NC(C)=O)C(F)(F)F.
What is the InChIKey of methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is AXJNHSGLBWSTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4/c1-6(2)18-7(3)9(10(20)22-5)12(11(18)21,13(14,15)16)17-8(4)19/h6H,1-5H3,(H,17,19).
What are the key properties of methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 322.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 2968032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).