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

C17H23F3N4O2 — CID 170784909

IUPACtert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC=C(c1ncn(CC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)n1)C(F)(F)F
InChIInChI=1S/C17H23F3N4O2/c1-11(17(18,19)20)13-21-10-24(22-13)7-12-5-16(6-12)8-23(9-16)14(25)26-15(2,3)4/h10,12H,1,5-9H2,2-4H3
InChIKeyYKEUWGTWJCVTHQ-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.50
Rot. Bonds3

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

tert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170784909) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is tert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170784909
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Nametert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC=C(c1ncn(CC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)n1)C(F)(F)F
InChIInChI=1S/C17H23F3N4O2/c1-11(17(18,19)20)13-21-10-24(22-13)7-12-5-16(6-12)8-23(9-16)14(25)26-15(2,3)4/h10,12H,1,5-9H2,2-4H3
InChIKeyYKEUWGTWJCVTHQ-UHFFFAOYSA-N
XLogP3.50
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.50
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-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170784909) is tert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is C=C(c1ncn(CC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)n1)C(F)(F)F.
What is the InChIKey of tert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is YKEUWGTWJCVTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-11(17(18,19)20)13-21-10-24(22-13)7-12-5-16(6-12)8-23(9-16)14(25)26-15(2,3)4/h10,12H,1,5-9H2,2-4H3.
What are the key properties of tert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[3-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 3.50, 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-(3,3,3-trifluoroprop-1-en-2-yl)-1,2,4-triazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170784909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).