tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C17H22F3N3O3 — CID 90413528

IUPACtert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(COc1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(24)23-11-4-5-12(23)10(8-11)9-25-14-21-7-6-13(22-14)17(18,19)20/h6-7,10-12H,4-5,8-9H2,1-3H3
InChIKeyMAQRVRWSFBXGAV-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.66
Rot. Bonds3

About tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 90413528) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID90413528
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Nametert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(COc1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(24)23-11-4-5-12(23)10(8-11)9-25-14-21-7-6-13(22-14)17(18,19)20/h6-7,10-12H,4-5,8-9H2,1-3H3
InChIKeyMAQRVRWSFBXGAV-UHFFFAOYSA-N
XLogP3.66
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Related Compounds

Tert-butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate
CID 18187686
Butyl 4-[3-[4-(trifluoromethyl)pyrimidin-2-yl]propyl]piperidine-1-carboxylate
CID 70126509
(+/-)-2-(((4-(Trifluoromethyl)pyrimidin-2-yl)oxy)methyl)-7-azabicyclo[2.2.1]heptane hydrochloride
CID 90411835
2-[[4-(Trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane
CID 90411836
(+/-)-Tert-butyl 2-(((5-fluoropyrimidin-2-yl)oxy)methyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90412916
2-[[4-(Trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylic acid
CID 117604922
2,4-dimethylpyrimidine;(4S,5R)-5-ethyl-3,3-difluoro-2,4-dimethyloxolane;1-[(2R,4S,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
CID 162086291
2,4-dimethylpyrimidine;(5R)-5-ethyl-3,3-difluoro-2,4-dimethyloxolane;1-[(2R,5R)-5-ethyl-3,3-difluoro-4-methyloxolan-2-yl]-4-methylpyrimidin-2-one
CID 162086292
2-[[4-(Trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carbaldehyde
CID 153943756
ethyl rel-(1S,2S,4R)-2-ethyl-7-[4-(trifluoromethyl)-2-pyrimidinyl]-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 164695819
tert-Butyl 2-(2-((4-methylpyrimidin-2-yl)oxy)ethyl)piperidine-1-carboxylate
CID 71634785
tert-Butyl 3-(2-((4-methylpyrimidin-2-yl)oxy)ethyl)piperidine-1-carboxylate
CID 71634786

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 90413528) is tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(COc1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is MAQRVRWSFBXGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-16(2,3)26-15(24)23-11-4-5-12(23)10(8-11)9-25-14-21-7-6-13(22-14)17(18,19)20/h6-7,10-12H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 373.38 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-(trifluoromethyl)pyrimidin-2-yl]oxymethyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 90413528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).