methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

C14H16F3N3O5 — CID 2969182

IUPACmethyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(NC(=O)CN1CCCC1=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O5/c1-7-10(11(23)25-2)13(12(24)18-7,14(15,16)17)19-8(21)6-20-5-3-4-9(20)22/h3-6H2,1-2H3,(H,18,24)(H,19,21)
InChIKeyXBXDZIIFSXIQJB-UHFFFAOYSA-N
MW363.29 g/mol
LogP-0.40
Rot. Bonds4

About methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (PubChem CID 2969182) has the molecular formula C14H16F3N3O5 and a molecular weight of 363.29 g/mol. Its IUPAC name is methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
PubChem CID2969182
Molecular FormulaC14H16F3N3O5
Molecular Weight363.29 g/mol
Exact Mass363.10
IUPAC Namemethyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C1(NC(=O)CN1CCCC1=O)C(F)(F)F
InChIInChI=1S/C14H16F3N3O5/c1-7-10(11(23)25-2)13(12(24)18-7,14(15,16)17)19-8(21)6-20-5-3-4-9(20)22/h3-6H2,1-2H3,(H,18,24)(H,19,21)
InChIKeyXBXDZIIFSXIQJB-UHFFFAOYSA-N
XLogP-0.40
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate (CID 2969182) is methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is COC(=O)C1=C(C)NC(=O)C1(NC(=O)CN1CCCC1=O)C(F)(F)F.
What is the InChIKey of methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
The InChIKey is XBXDZIIFSXIQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O5/c1-7-10(11(23)25-2)13(12(24)18-7,14(15,16)17)19-8(21)6-20-5-3-4-9(20)22/h3-6H2,1-2H3,(H,18,24)(H,19,21).
What are the key properties of methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate has a molecular weight of 363.29 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-oxo-4-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]-4-(trifluoromethyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2969182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).