ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate

C11H14F2N4O3 — CID 107530779

IUPACethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC2CCC(=O)N2)c1C(F)F
InChIInChI=1S/C11H14F2N4O3/c1-2-20-11(19)8-9(10(12)13)17(16-15-8)5-6-3-4-7(18)14-6/h6,10H,2-5H2,1H3,(H,14,18)
InChIKeyHXHKHMIPOHTFCO-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.67
Rot. Bonds5

About ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate

ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate (PubChem CID 107530779) has the molecular formula C11H14F2N4O3 and a molecular weight of 288.25 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate
PubChem CID107530779
Molecular FormulaC11H14F2N4O3
Molecular Weight288.25 g/mol
Exact Mass288.10
IUPAC Nameethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC2CCC(=O)N2)c1C(F)F
InChIInChI=1S/C11H14F2N4O3/c1-2-20-11(19)8-9(10(12)13)17(16-15-8)5-6-3-4-7(18)14-6/h6,10H,2-5H2,1H3,(H,14,18)
InChIKeyHXHKHMIPOHTFCO-UHFFFAOYSA-N
XLogP0.67
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate (CID 107530779) is ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1nnn(CC2CCC(=O)N2)c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate?
The InChIKey is HXHKHMIPOHTFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2N4O3/c1-2-20-11(19)8-9(10(12)13)17(16-15-8)5-6-3-4-7(18)14-6/h6,10H,2-5H2,1H3,(H,14,18).
What are the key properties of ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate?
ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 288.25 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-1-[(5-oxopyrrolidin-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 107530779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).