tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C21H28BrF3N2O2 — CID 134524257

IUPACtert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C21H28BrF3N2O2/c1-19(2,3)29-18(28)26-11-8-20(9-12-26)7-4-10-27(20)14-15-5-6-16(13-17(15)22)21(23,24)25/h5-6,13H,4,7-12,14H2,1-3H3
InChIKeyHMLMACWMZUHTGZ-UHFFFAOYSA-N
MW477.37 g/mol
LogP5.83
Rot. Bonds2

About tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 134524257) has the molecular formula C21H28BrF3N2O2 and a molecular weight of 477.37 g/mol. Its IUPAC name is tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID134524257
Molecular FormulaC21H28BrF3N2O2
Molecular Weight477.37 g/mol
Exact Mass476.13
IUPAC Nametert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2Br)CC1
InChIInChI=1S/C21H28BrF3N2O2/c1-19(2,3)29-18(28)26-11-8-20(9-12-26)7-4-10-27(20)14-15-5-6-16(13-17(15)22)21(23,24)25/h5-6,13H,4,7-12,14H2,1-3H3
InChIKeyHMLMACWMZUHTGZ-UHFFFAOYSA-N
XLogP5.83
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.37
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 134524257) is tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCCN2Cc2ccc(C(F)(F)F)cc2Br)CC1.
What is the InChIKey of tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is HMLMACWMZUHTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrF3N2O2/c1-19(2,3)29-18(28)26-11-8-20(9-12-26)7-4-10-27(20)14-15-5-6-16(13-17(15)22)21(23,24)25/h5-6,13H,4,7-12,14H2,1-3H3.
What are the key properties of tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 477.37 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[2-bromo-4-(trifluoromethyl)phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 134524257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).