tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate

C20H34N4O2 — CID 123923000

IUPACtert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(C)c1n[nH]c(C2CCCCCCC2)n1
InChIInChI=1S/C20H34N4O2/c1-19(2,3)26-18(25)24-14-10-13-20(24,4)17-21-16(22-23-17)15-11-8-6-5-7-9-12-15/h15H,5-14H2,1-4H3,(H,21,22,23)
InChIKeyBGHNMHOTHQPDIV-UHFFFAOYSA-N
MW362.52 g/mol
LogP4.88
Rot. Bonds2

About tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate

tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate (PubChem CID 123923000) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate
PubChem CID123923000
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Nametert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1(C)c1n[nH]c(C2CCCCCCC2)n1
InChIInChI=1S/C20H34N4O2/c1-19(2,3)26-18(25)24-14-10-13-20(24,4)17-21-16(22-23-17)15-11-8-6-5-7-9-12-15/h15H,5-14H2,1-4H3,(H,21,22,23)
InChIKeyBGHNMHOTHQPDIV-UHFFFAOYSA-N
XLogP4.88
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate (CID 123923000) is tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1(C)c1n[nH]c(C2CCCCCCC2)n1.
What is the InChIKey of tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate?
The InChIKey is BGHNMHOTHQPDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-19(2,3)26-18(25)24-14-10-13-20(24,4)17-21-16(22-23-17)15-11-8-6-5-7-9-12-15/h15H,5-14H2,1-4H3,(H,21,22,23).
What are the key properties of tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate?
tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate has a molecular weight of 362.52 g/mol, XLogP of 4.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-cyclooctyl-1H-1,2,4-triazol-3-yl)-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123923000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).