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

C15H21F3N4O3 — CID 169104998

IUPACtert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3nc(C(O)C(F)(F)F)n[nH]3)C2)C1
InChIInChI=1S/C15H21F3N4O3/c1-13(2,3)25-12(24)22-6-14(7-22)4-8(5-14)10-19-11(21-20-10)9(23)15(16,17)18/h8-9,23H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyCMAUUNOSPBMPQZ-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.51
Rot. Bonds2

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

tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 169104998) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID169104998
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Nametert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3nc(C(O)C(F)(F)F)n[nH]3)C2)C1
InChIInChI=1S/C15H21F3N4O3/c1-13(2,3)25-12(24)22-6-14(7-22)4-8(5-14)10-19-11(21-20-10)9(23)15(16,17)18/h8-9,23H,4-7H2,1-3H3,(H,19,20,21)
InChIKeyCMAUUNOSPBMPQZ-UHFFFAOYSA-N
XLogP2.51
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-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

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
[6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptan-2-yl]-[6-[[1-(trifluoromethyl)cyclopropyl]methoxy]-2-azaspiro[3.3]heptan-2-yl]methanone
CID 169104649
tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105006
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
1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanol;2,2,2-trifluoroacetic acid
CID 169751343
1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]-2,2,2-trifluoroethanol
CID 169751344
tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104613
tert-butyl 6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104671
tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104844
6-[3-(1-hydroxycyclopropyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carbaldehyde
CID 172397860

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of 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) is tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(c3nc(C(O)C(F)(F)F)n[nH]3)C2)C1.
What is the InChIKey of tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is CMAUUNOSPBMPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-13(2,3)25-12(24)22-6-14(7-22)4-8(5-14)10-19-11(21-20-10)9(23)15(16,17)18/h8-9,23H,4-7H2,1-3H3,(H,19,20,21).
What are the key properties of tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-(2,2,2-trifluoro-1-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169104998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).