tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate

C21H28F3NO2 — CID 164710227

IUPACtert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCc1cc(C(F)(F)F)ccc1CC1CCC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H28F3NO2/c1-14-9-17(21(22,23)24)6-5-16(14)10-15-7-8-20(11-15)12-25(13-20)18(26)27-19(2,3)4/h5-6,9,15H,7-8,10-13H2,1-4H3
InChIKeyJGQGWFWJGQXRBC-UHFFFAOYSA-N
MW383.45 g/mol
LogP5.59
Rot. Bonds2

About tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate

tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate (PubChem CID 164710227) has the molecular formula C21H28F3NO2 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate
PubChem CID164710227
Molecular FormulaC21H28F3NO2
Molecular Weight383.45 g/mol
Exact Mass383.21
IUPAC Nametert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate
SMILESCc1cc(C(F)(F)F)ccc1CC1CCC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H28F3NO2/c1-14-9-17(21(22,23)24)6-5-16(14)10-15-7-8-20(11-15)12-25(13-20)18(26)27-19(2,3)4/h5-6,9,15H,7-8,10-13H2,1-4H3
InChIKeyJGQGWFWJGQXRBC-UHFFFAOYSA-N
XLogP5.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.45
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate (CID 164710227) is tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate is Cc1cc(C(F)(F)F)ccc1CC1CCC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate?
The InChIKey is JGQGWFWJGQXRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3NO2/c1-14-9-17(21(22,23)24)6-5-16(14)10-15-7-8-20(11-15)12-25(13-20)18(26)27-19(2,3)4/h5-6,9,15H,7-8,10-13H2,1-4H3.
What are the key properties of tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate?
tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 164710227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).