tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate

C21H36N4O2 — CID 139317856

IUPACtert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)c1n[nH]c(CC2CCCCCCC2)n1
InChIInChI=1S/C21H36N4O2/c1-20(2,3)27-19(26)25-14-10-13-21(25,4)18-22-17(23-24-18)15-16-11-8-6-5-7-9-12-16/h16H,5-15H2,1-4H3,(H,22,23,24)/t21-/m0/s1
InChIKeyAQYHYRFQWVUWKY-NRFANRHFSA-N
MW376.55 g/mol
LogP4.95
Rot. Bonds3

About tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate (PubChem CID 139317856) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate
PubChem CID139317856
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Nametert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]1(C)c1n[nH]c(CC2CCCCCCC2)n1
InChIInChI=1S/C21H36N4O2/c1-20(2,3)27-19(26)25-14-10-13-21(25,4)18-22-17(23-24-18)15-16-11-8-6-5-7-9-12-16/h16H,5-15H2,1-4H3,(H,22,23,24)/t21-/m0/s1
InChIKeyAQYHYRFQWVUWKY-NRFANRHFSA-N
XLogP4.95
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate (CID 139317856) is tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]1(C)c1n[nH]c(CC2CCCCCCC2)n1.
What is the InChIKey of tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate?
The InChIKey is AQYHYRFQWVUWKY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-20(2,3)27-19(26)25-14-10-13-21(25,4)18-22-17(23-24-18)15-16-11-8-6-5-7-9-12-16/h16H,5-15H2,1-4H3,(H,22,23,24)/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate has a molecular weight of 376.55 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(cyclooctylmethyl)-1H-1,2,4-triazol-3-yl]-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 139317856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).