methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate

C13H20N4O3 — CID 103126857

IUPACmethyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(C2CCOCC2)c1C1CCCN1
InChIInChI=1S/C13H20N4O3/c1-19-13(18)11-12(10-3-2-6-14-10)17(16-15-11)9-4-7-20-8-5-9/h9-10,14H,2-8H2,1H3
InChIKeyNUXHHMDYSQPPSE-UHFFFAOYSA-N
MW280.33 g/mol
LogP0.84
Rot. Bonds3

About methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate

methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate (PubChem CID 103126857) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate
PubChem CID103126857
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Namemethyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCOC(=O)c1nnn(C2CCOCC2)c1C1CCCN1
InChIInChI=1S/C13H20N4O3/c1-19-13(18)11-12(10-3-2-6-14-10)17(16-15-11)9-4-7-20-8-5-9/h9-10,14H,2-8H2,1H3
InChIKeyNUXHHMDYSQPPSE-UHFFFAOYSA-N
XLogP0.84
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate (CID 103126857) is methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate is COC(=O)c1nnn(C2CCOCC2)c1C1CCCN1.
What is the InChIKey of methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The InChIKey is NUXHHMDYSQPPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-19-13(18)11-12(10-3-2-6-14-10)17(16-15-11)9-4-7-20-8-5-9/h9-10,14H,2-8H2,1H3.
What are the key properties of methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103126857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).