tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

C15H23F3N2O3 — CID 59505224

IUPACtert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(=O)C(F)(F)F)CC2)C1
InChIInChI=1S/C15H23F3N2O3/c1-13(2,3)23-12(22)20-9-6-14(10-20)4-7-19(8-5-14)11(21)15(16,17)18/h4-10H2,1-3H3
InChIKeyQOPLCTOHAZYCQJ-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.80
Rot. Bonds

About tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 59505224) has the molecular formula C15H23F3N2O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID59505224
Molecular FormulaC15H23F3N2O3
Molecular Weight336.35 g/mol
Exact Mass336.17
IUPAC Nametert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(C(=O)C(F)(F)F)CC2)C1
InChIInChI=1S/C15H23F3N2O3/c1-13(2,3)23-12(22)20-9-6-14(10-20)4-7-19(8-5-14)11(21)15(16,17)18/h4-10H2,1-3H3
InChIKeyQOPLCTOHAZYCQJ-UHFFFAOYSA-N
XLogP2.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 59505224) is tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(C(=O)C(F)(F)F)CC2)C1.
What is the InChIKey of tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is QOPLCTOHAZYCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O3/c1-13(2,3)23-12(22)20-9-6-14(10-20)4-7-19(8-5-14)11(21)15(16,17)18/h4-10H2,1-3H3.
What are the key properties of tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 336.35 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(2,2,2-trifluoroacetyl)-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 59505224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).