tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

C19H24F3N3O2 — CID 170784794

IUPACtert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC=C(c1cnc(CC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)nc1)C(F)(F)F
InChIInChI=1S/C19H24F3N3O2/c1-12(19(20,21)22)14-8-23-15(24-9-14)5-13-6-18(7-13)10-25(11-18)16(26)27-17(2,3)4/h8-9,13H,1,5-7,10-11H2,2-4H3
InChIKeyAJHJYCREKYUOHJ-UHFFFAOYSA-N
MW383.41 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (PubChem CID 170784794) has the molecular formula C19H24F3N3O2 and a molecular weight of 383.41 g/mol. Its IUPAC name is tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
PubChem CID170784794
Molecular FormulaC19H24F3N3O2
Molecular Weight383.41 g/mol
Exact Mass383.18
IUPAC Nametert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
SMILESC=C(c1cnc(CC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)nc1)C(F)(F)F
InChIInChI=1S/C19H24F3N3O2/c1-12(19(20,21)22)14-8-23-15(24-9-14)5-13-6-18(7-13)10-25(11-18)16(26)27-17(2,3)4/h8-9,13H,1,5-7,10-11H2,2-4H3
InChIKeyAJHJYCREKYUOHJ-UHFFFAOYSA-N
XLogP4.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-[[1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104474
tert-butyl 6-[[4-(2,2,2-trifluoroethyl)pyrazol-1-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 170784839
tert-butyl 6-[3-(trifluoromethyl)-1,2,4-triazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 171533050
tert-butyl 6-(3-ethyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 170565838
tert-butyl 6-[(4-methylsulfonylpyrazol-1-yl)methyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 169104337
tert-butyl 6-(2-amino-2-hydroxyiminoethyl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 175893648
bis(tert-butyl 6-(methylamino)-2-azaspiro[3.3]heptane-2-carboxylate);oxalic acid
CID 164886537
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 155752054
tert-butyl 6-formyl-2-azaspiro[3.3]heptane-2-carboxylate
CID 146470104
tert-butyl 6-[6-(trifluoromethyl)pyridazin-3-yl]oxy-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746030
tert-butyl 6-(5-cyclopropyl-1,2,4-triazol-1-yl)-2-azaspiro[3.3]heptane-2-carboxylate
CID 162746105
tert-butyl 6-[[4-(trifluoromethyl)cyclohexyl]methylamino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 163275618

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate (CID 170784794) is tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is C=C(c1cnc(CC2CC3(C2)CN(C(=O)OC(C)(C)C)C3)nc1)C(F)(F)F.
What is the InChIKey of tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
The InChIKey is AJHJYCREKYUOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O2/c1-12(19(20,21)22)14-8-23-15(24-9-14)5-13-6-18(7-13)10-25(11-18)16(26)27-17(2,3)4/h8-9,13H,1,5-7,10-11H2,2-4H3.
What are the key properties of tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate has a molecular weight of 383.41 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[5-(3,3,3-trifluoroprop-1-en-2-yl)pyrimidin-2-yl]methyl]-2-azaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170784794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).