ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate

C14H22N4O3 — CID 103106476

IUPACethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCN(C)C2=O)c1C(C)(C)C
InChIInChI=1S/C14H22N4O3/c1-6-21-13(20)10-11(14(2,3)4)18(16-15-10)9-7-8-17(5)12(9)19/h9H,6-8H2,1-5H3
InChIKeyWFYDHWUTQVTDPM-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.16
Rot. Bonds3

About ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate

ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate (PubChem CID 103106476) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
PubChem CID103106476
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Nameethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
SMILESCCOC(=O)c1nnn(C2CCN(C)C2=O)c1C(C)(C)C
InChIInChI=1S/C14H22N4O3/c1-6-21-13(20)10-11(14(2,3)4)18(16-15-10)9-7-8-17(5)12(9)19/h9H,6-8H2,1-5H3
InChIKeyWFYDHWUTQVTDPM-UHFFFAOYSA-N
XLogP1.16
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(1-methyl-2-oxopyrrolidin-3-yl)-5-(trifluoromethyl)triazole-4-carboxylate
CID 103104754
ethyl 5-(chloromethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 103109472
ethyl 5-tert-butyl-1-(2-hydroxycyclopentyl)triazole-4-carboxylate
CID 103106351
5-(aminomethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylic acid
CID 103122148
methyl 5-(methoxymethyl)-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate
CID 102643743
ethyl 5-tert-butyl-1-(2-fluoroethyl)triazole-4-carboxylate
CID 103106579
ethyl 5-tert-butyl-1-(5-hydroxypentyl)triazole-4-carboxylate
CID 103106315
ethyl 5-tert-butyl-1-(2-ethylsulfonylethyl)triazole-4-carboxylate
CID 103106268
ethyl 1-(2-hydroxycyclopentyl)-5-methyltriazole-4-carboxylate
CID 103105021
ethyl 5-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]triazole-4-carboxylate
CID 103106331
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 171074856

Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate (CID 103106476) is ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate is CCOC(=O)c1nnn(C2CCN(C)C2=O)c1C(C)(C)C.
What is the InChIKey of ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate?
The InChIKey is WFYDHWUTQVTDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-6-21-13(20)10-11(14(2,3)4)18(16-15-10)9-7-8-17(5)12(9)19/h9H,6-8H2,1-5H3.
What are the key properties of ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate?
ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate has a molecular weight of 294.36 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1-(1-methyl-2-oxopyrrolidin-3-yl)triazole-4-carboxylate is sourced from PubChem (CID 103106476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).