tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C16H23F3N4O2 — CID 169105324

IUPACtert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cc3n[nH]c(CC(F)(F)F)n3)C2)C1
InChIInChI=1S/C16H23F3N4O2/c1-14(2,3)25-13(24)23-8-15(9-23)5-10(6-15)4-11-20-12(22-21-11)7-16(17,18)19/h10H,4-9H2,1-3H3,(H,20,21,22)
InChIKeyQCKFQXHQDNJFNH-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.10
Rot. Bonds3

About tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 169105324) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID169105324
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Nametert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cc3n[nH]c(CC(F)(F)F)n3)C2)C1
InChIInChI=1S/C16H23F3N4O2/c1-14(2,3)25-13(24)23-8-15(9-23)5-10(6-15)4-11-20-12(22-21-11)7-16(17,18)19/h10H,4-9H2,1-3H3,(H,20,21,22)
InChIKeyQCKFQXHQDNJFNH-UHFFFAOYSA-N
XLogP3.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104233
tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104998
tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105006
tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylate
CID 170565716
6-[5-(3,3-difluorocyclobutyl)-1H-1,2,4-triazol-3-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
CID 172397850
3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]-1-bicyclo[1.1.1]pentanyl]azetidine-1-carboxylic acid
CID 174209042
tert-butyl 3-[3-[5-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazol-3-yl]bicyclo[1.1.1]pentane-1-carbonyl]azetidine-1-carboxylate
CID 175981564
tert-butyl N-[[3-[1-(trifluoromethyl)cyclobutyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 176362410
tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]-N-methylcarbamate
CID 177033832
[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptan-2-yl]-[6-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-2-yl]methanone
CID 177253930
tert-butyl 3-[3-(difluoromethyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxylate
CID 145904383
tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 123973139

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 169105324) is tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Cc3n[nH]c(CC(F)(F)F)n3)C2)C1.
What is the InChIKey of tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is QCKFQXHQDNJFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c1-14(2,3)25-13(24)23-8-15(9-23)5-10(6-15)4-11-20-12(22-21-11)7-16(17,18)19/h10H,4-9H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 360.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169105324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).