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

C14H19F3N4O2 — CID 169105006

IUPACtert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3nc(C(F)(F)F)n[nH]3)C2)C1
InChIInChI=1S/C14H19F3N4O2/c1-12(2,3)23-11(22)21-6-13(7-21)4-8(5-13)9-18-10(20-19-9)14(15,16)17/h8H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyIFPPBBSQRXIKOZ-UHFFFAOYSA-N
MW332.33 g/mol
LogP2.94
Rot. Bonds1

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

tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 169105006) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID169105006
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nametert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(c3nc(C(F)(F)F)n[nH]3)C2)C1
InChIInChI=1S/C14H19F3N4O2/c1-12(2,3)23-11(22)21-6-13(7-21)4-8(5-13)9-18-10(20-19-9)14(15,16)17/h8H,4-7H2,1-3H3,(H,18,19,20)
InChIKeyIFPPBBSQRXIKOZ-UHFFFAOYSA-N
XLogP2.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 169105006) is tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(c3nc(C(F)(F)F)n[nH]3)C2)C1.
What is the InChIKey of tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is IFPPBBSQRXIKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-12(2,3)23-11(22)21-6-13(7-21)4-8(5-13)9-18-10(20-19-9)14(15,16)17/h8H,4-7H2,1-3H3,(H,18,19,20).
What are the key properties of tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169105006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).