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

C16H24N4O2 — CID 169104844

IUPACtert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C16H24N4O2/c1-15(2,3)22-14(21)20-8-16(9-20)6-11(7-16)13-17-12(18-19-13)10-4-5-10/h10-11H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyOBTFVRISBHMKKM-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.80
Rot. Bonds2

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

tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 169104844) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID169104844
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Nametert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3n[nH]c(C4CC4)n3)C2)C1
InChIInChI=1S/C16H24N4O2/c1-15(2,3)22-14(21)20-8-16(9-20)6-11(7-16)13-17-12(18-19-13)10-4-5-10/h10-11H,4-9H2,1-3H3,(H,17,18,19)
InChIKeyOBTFVRISBHMKKM-UHFFFAOYSA-N
XLogP2.80
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-(5-cyclopropyl-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 2-(3-cyclododecyl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 123973139
tert-butyl 6-[6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carbonyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 169104515
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 N-[1-[5-(2-azaspiro[3.3]heptan-6-yl)-1H-1,2,4-triazol-3-yl]cyclopropyl]carbamate
CID 169104710

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate (CID 169104844) is tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(5-cyclopropyl-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(C4CC4)n3)C2)C1.
What is the InChIKey of tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is OBTFVRISBHMKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-15(2,3)22-14(21)20-8-16(9-20)6-11(7-16)13-17-12(18-19-13)10-4-5-10/h10-11H,4-9H2,1-3H3,(H,17,18,19).
What are the key properties of tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.80, 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-cyclopropyl-1H-1,2,4-triazol-3-yl)-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169104844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).