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

C15H21F3N4O2 — CID 170784861

IUPACtert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cn3ncnc3C(F)(F)F)C2)C1
InChIInChI=1S/C15H21F3N4O2/c1-13(2,3)24-12(23)21-7-14(8-21)4-10(5-14)6-22-11(15(16,17)18)19-9-20-22/h9-10H,4-8H2,1-3H3
InChIKeyADQGJJJTEFYTCC-UHFFFAOYSA-N
MW346.35 g/mol
LogP2.94
Rot. Bonds2

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

tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170784861) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170784861
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Nametert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cn3ncnc3C(F)(F)F)C2)C1
InChIInChI=1S/C15H21F3N4O2/c1-13(2,3)24-12(23)21-7-14(8-21)4-10(5-14)6-22-11(15(16,17)18)19-9-20-22/h9-10H,4-8H2,1-3H3
InChIKeyADQGJJJTEFYTCC-UHFFFAOYSA-N
XLogP2.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170784861) is tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Cn3ncnc3C(F)(F)F)C2)C1.
What is the InChIKey of tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is ADQGJJJTEFYTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-13(2,3)24-12(23)21-7-14(8-21)4-10(5-14)6-22-11(15(16,17)18)19-9-20-22/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 346.35 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[5-(trifluoromethyl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170784861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).