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

C17H26N4O2 — CID 169104613

IUPACtert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3n[nH]c(C4CCC4)n3)C2)C1
InChIInChI=1S/C17H26N4O2/c1-16(2,3)23-15(22)21-9-17(10-21)7-12(8-17)14-18-13(19-20-14)11-5-4-6-11/h11-12H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyCANANMAEMPGIKU-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.19
Rot. Bonds2

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

tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 169104613) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID169104613
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Nametert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3n[nH]c(C4CCC4)n3)C2)C1
InChIInChI=1S/C17H26N4O2/c1-16(2,3)23-15(22)21-9-17(10-21)7-12(8-17)14-18-13(19-20-14)11-5-4-6-11/h11-12H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyCANANMAEMPGIKU-UHFFFAOYSA-N
XLogP3.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-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 6-[[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169105324
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
tert-butyl 4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidinecarboxylate
CID 50877170
tert-butyl 3-(3-amino-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 71544096
tert-butyl 4-(5-amino-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 71544146
tert-butyl 4-[3-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 118163552
tert-butyl (2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)azetidine-1-carboxylate
CID 118683246
tert-butyl 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 123973139
tert-butyl 2-(3-cyclooctyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 144702992

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 169104613) is tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(c3n[nH]c(C4CCC4)n3)C2)C1.
What is the InChIKey of tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is CANANMAEMPGIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-16(2,3)23-15(22)21-9-17(10-21)7-12(8-17)14-18-13(19-20-14)11-5-4-6-11/h11-12H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-cyclobutyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169104613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).