tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate

C18H25F3N4O2 — CID 66700940

IUPACtert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C18H25F3N4O2/c1-16(2,3)27-15(26)25-9-6-17(12-25)4-7-24(8-5-17)14-22-10-13(11-23-14)18(19,20)21/h10-11H,4-9,12H2,1-3H3
InChIKeyFDQZGLMOKYTJHO-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.72
Rot. Bonds1

About tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 66700940) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
PubChem CID66700940
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Nametert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CCN(c3ncc(C(F)(F)F)cn3)CC2)C1
InChIInChI=1S/C18H25F3N4O2/c1-16(2,3)27-15(26)25-9-6-17(12-25)4-7-24(8-5-17)14-22-10-13(11-23-14)18(19,20)21/h10-11H,4-9,12H2,1-3H3
InChIKeyFDQZGLMOKYTJHO-UHFFFAOYSA-N
XLogP3.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The IUPAC name of tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 66700940) is tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(c3ncc(C(F)(F)F)cn3)CC2)C1.
What is the InChIKey of tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
The InChIKey is FDQZGLMOKYTJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c1-16(2,3)27-15(26)25-9-6-17(12-25)4-7-24(8-5-17)14-22-10-13(11-23-14)18(19,20)21/h10-11H,4-9,12H2,1-3H3.
What are the key properties of tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate?
tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 386.42 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[5-(trifluoromethyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 66700940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).