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

C11H13F3N4O3 — CID 107530785

IUPACethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC2CCC(=O)N2)c1C(F)(F)F
InChIInChI=1S/C11H13F3N4O3/c1-2-21-10(20)8-9(11(12,13)14)18(17-16-8)5-6-3-4-7(19)15-6/h6H,2-5H2,1H3,(H,15,19)
InChIKeyCXMLJUUYWXCLSA-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.75
Rot. Bonds4

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

ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate (PubChem CID 107530785) has the molecular formula C11H13F3N4O3 and a molecular weight of 306.24 g/mol. Its IUPAC name is ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
PubChem CID107530785
Molecular FormulaC11H13F3N4O3
Molecular Weight306.24 g/mol
Exact Mass306.09
IUPAC Nameethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC2CCC(=O)N2)c1C(F)(F)F
InChIInChI=1S/C11H13F3N4O3/c1-2-21-10(20)8-9(11(12,13)14)18(17-16-8)5-6-3-4-7(19)15-6/h6H,2-5H2,1H3,(H,15,19)
InChIKeyCXMLJUUYWXCLSA-UHFFFAOYSA-N
XLogP0.75
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate (CID 107530785) is ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate is CCOC(=O)c1nnn(CC2CCC(=O)N2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
The InChIKey is CXMLJUUYWXCLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O3/c1-2-21-10(20)8-9(11(12,13)14)18(17-16-8)5-6-3-4-7(19)15-6/h6H,2-5H2,1H3,(H,15,19).
What are the key properties of ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate?
ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate has a molecular weight of 306.24 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-(trifluoromethyl)triazole-4-carboxylate is sourced from PubChem (CID 107530785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).