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

C18H25F3N4O2 — CID 170784684

IUPACtert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cn3cnc(C4(C(F)(F)F)CC4)n3)C2)C1
InChIInChI=1S/C18H25F3N4O2/c1-15(2,3)27-14(26)24-9-16(10-24)6-12(7-16)8-25-11-22-13(23-25)17(4-5-17)18(19,20)21/h11-12H,4-10H2,1-3H3
InChIKeyMHCLSRUHRBUDDK-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.52
Rot. Bonds3

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

tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170784684) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170784684
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Nametert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(Cn3cnc(C4(C(F)(F)F)CC4)n3)C2)C1
InChIInChI=1S/C18H25F3N4O2/c1-15(2,3)27-14(26)24-9-16(10-24)6-12(7-16)8-25-11-22-13(23-25)17(4-5-17)18(19,20)21/h11-12H,4-10H2,1-3H3
InChIKeyMHCLSRUHRBUDDK-UHFFFAOYSA-N
XLogP3.52
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170784684) is tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(Cn3cnc(C4(C(F)(F)F)CC4)n3)C2)C1.
What is the InChIKey of tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is MHCLSRUHRBUDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-15(2,3)27-14(26)24-9-16(10-24)6-12(7-16)8-25-11-22-13(23-25)17(4-5-17)18(19,20)21/h11-12H,4-10H2,1-3H3.
What are the key properties of tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 386.42 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[3-[1-(trifluoromethyl)cyclopropyl]-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170784684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).