tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C15H20F3N3O2S — CID 171533425

IUPACtert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CN(Cc3cnc(C(F)(F)F)s3)C2)C1
InChIInChI=1S/C15H20F3N3O2S/c1-13(2,3)23-12(22)21-8-14(9-21)6-20(7-14)5-10-4-19-11(24-10)15(16,17)18/h4H,5-9H2,1-3H3
InChIKeyBINVBHXNMJSQNH-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 171533425) has the molecular formula C15H20F3N3O2S and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID171533425
Molecular FormulaC15H20F3N3O2S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC Nametert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CN(Cc3cnc(C(F)(F)F)s3)C2)C1
InChIInChI=1S/C15H20F3N3O2S/c1-13(2,3)23-12(22)21-8-14(9-21)6-20(7-14)5-10-4-19-11(24-10)15(16,17)18/h4H,5-9H2,1-3H3
InChIKeyBINVBHXNMJSQNH-UHFFFAOYSA-N
XLogP3.21
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 171533425) is tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CN(Cc3cnc(C(F)(F)F)s3)C2)C1.
What is the InChIKey of tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is BINVBHXNMJSQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2S/c1-13(2,3)23-12(22)21-8-14(9-21)6-20(7-14)5-10-4-19-11(24-10)15(16,17)18/h4H,5-9H2,1-3H3.
What are the key properties of tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 171533425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).