ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate

C13H20N4O3 — CID 107530787

IUPACethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC2CCC(=O)N2)c1C(C)C
InChIInChI=1S/C13H20N4O3/c1-4-20-13(19)11-12(8(2)3)17(16-15-11)7-9-5-6-10(18)14-9/h8-9H,4-7H2,1-3H3,(H,14,18)
InChIKeyLVMJEZPNJSGVQI-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.86
Rot. Bonds5

About ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate

ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (PubChem CID 107530787) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
PubChem CID107530787
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Nameethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(CC2CCC(=O)N2)c1C(C)C
InChIInChI=1S/C13H20N4O3/c1-4-20-13(19)11-12(8(2)3)17(16-15-11)7-9-5-6-10(18)14-9/h8-9H,4-7H2,1-3H3,(H,14,18)
InChIKeyLVMJEZPNJSGVQI-UHFFFAOYSA-N
XLogP0.86
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.86
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-propan-2-yltriazole-4-carboxylate?
The IUPAC name of ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate (CID 107530787) is ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate is CCOC(=O)c1nnn(CC2CCC(=O)N2)c1C(C)C.
What is the InChIKey of ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
The InChIKey is LVMJEZPNJSGVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-4-20-13(19)11-12(8(2)3)17(16-15-11)7-9-5-6-10(18)14-9/h8-9H,4-7H2,1-3H3,(H,14,18).
What are the key properties of ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate?
ethyl 1-[(5-oxopyrrolidin-2-yl)methyl]-5-propan-2-yltriazole-4-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 0.86, 5 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-propan-2-yltriazole-4-carboxylate is sourced from PubChem (CID 107530787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).