methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate

C14H24N4O2 — CID 103126651

IUPACmethyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCCC(CC)Cn1nnc(C(=O)OC)c1C1CCCN1
InChIInChI=1S/C14H24N4O2/c1-4-10(5-2)9-18-13(11-7-6-8-15-11)12(16-17-18)14(19)20-3/h10-11,15H,4-9H2,1-3H3
InChIKeyRSBNXADQMRAECN-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.93
Rot. Bonds6

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

methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate (PubChem CID 103126651) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
PubChem CID103126651
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Namemethyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
SMILESCCC(CC)Cn1nnc(C(=O)OC)c1C1CCCN1
InChIInChI=1S/C14H24N4O2/c1-4-10(5-2)9-18-13(11-7-6-8-15-11)12(16-17-18)14(19)20-3/h10-11,15H,4-9H2,1-3H3
InChIKeyRSBNXADQMRAECN-UHFFFAOYSA-N
XLogP1.93
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-hydroxypropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126607
methyl 1-(3-ethylsulfanylpropyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126874
methyl 1-[(3-methylimidazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126798
methyl 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126719
methyl 1-(pyrazin-2-ylmethyl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126839
methyl 1-[(5-bromothiophen-2-yl)methyl]-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126600
methyl 1-(oxan-4-yl)-5-pyrrolidin-2-yltriazole-4-carboxylate
CID 103126857
methyl 5-cyclopentyl-1-ethyltriazole-4-carboxylate
CID 165486545
methyl 1-(2-ethylbutyl)-5-(1-methylpyrazol-4-yl)triazole-4-carboxylate
CID 103115280
tert-butyl 1-(2-ethylbutyl)-5-methyltriazole-4-carboxylate
CID 103112596
methyl 5-piperidin-4-yl-1-(2-propoxyethyl)triazole-4-carboxylate
CID 106456378
methyl 1-(2-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylate
CID 102644049

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The IUPAC name of methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate (CID 103126651) is methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The canonical SMILES for methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate is CCC(CC)Cn1nnc(C(=O)OC)c1C1CCCN1.
What is the InChIKey of methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
The InChIKey is RSBNXADQMRAECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-4-10(5-2)9-18-13(11-7-6-8-15-11)12(16-17-18)14(19)20-3/h10-11,15H,4-9H2,1-3H3.
What are the key properties of methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate?
methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-ethylbutyl)-5-pyrrolidin-2-yltriazole-4-carboxylate is sourced from PubChem (CID 103126651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).