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

C14H20F2N4O2 — CID 171533000

IUPACtert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cnc(C(F)F)n3)C2)C1
InChIInChI=1S/C14H20F2N4O2/c1-13(2,3)22-12(21)19-6-14(7-19)4-9(5-14)20-8-17-11(18-20)10(15)16/h8-10H,4-7H2,1-3H3
InChIKeyPBKKIFTWUDIECQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.79
Rot. Bonds2

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

tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 171533000) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID171533000
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Nametert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC(n3cnc(C(F)F)n3)C2)C1
InChIInChI=1S/C14H20F2N4O2/c1-13(2,3)22-12(21)19-6-14(7-19)4-9(5-14)20-8-17-11(18-20)10(15)16/h8-10H,4-7H2,1-3H3
InChIKeyPBKKIFTWUDIECQ-UHFFFAOYSA-N
XLogP2.79
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.79
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-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 171533000) is tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CC(n3cnc(C(F)F)n3)C2)C1.
What is the InChIKey of tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is PBKKIFTWUDIECQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2/c1-13(2,3)22-12(21)19-6-14(7-19)4-9(5-14)20-8-17-11(18-20)10(15)16/h8-10H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-(difluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 171533000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).