tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C15H19F3N4O2 — CID 168994442

IUPACtert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C15H19F3N4O2/c1-14(2,3)24-13(23)22-8-10-4-11(22)7-21(10)12-19-5-9(6-20-12)15(16,17)18/h5-6,10-11H,4,7-8H2,1-3H3
InChIKeyVQHGXADSCICVLE-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 168994442) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID168994442
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Nametert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC1CN2c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C15H19F3N4O2/c1-14(2,3)24-13(23)22-8-10-4-11(22)7-21(10)12-19-5-9(6-20-12)15(16,17)18/h5-6,10-11H,4,7-8H2,1-3H3
InChIKeyVQHGXADSCICVLE-UHFFFAOYSA-N
XLogP2.69
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

US11142526, Example 67
CID 137533105
2-(t-butyloxycarbonyl)-5-(5-fluoro-4-methylthio-2-pyrimidinyl)-(1S,4S)-2,5-diazabicyclo[2.2.1]heptane
CID 15729879
tert-butyl (1R,4R)-5-(5-fluoro-4-methylsulfanylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15729880
tert-butyl (1S,4S)-5-(5-fluoropyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 15729881
Ethyl 4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 19023482
tert-butyl (2S,4S)-2-(3,3-difluoropyrrolidine-1-carbonyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-1-carboxylate
CID 57327504
tert-Butyl 2-(((5-fluoropyrimidin-2-yl)amino)methyl)pyrrolidine-1-carboxylate
CID 60137513
[1-(5-Fluoro-pyrimidin-2-yl)-piperidin-4-yl]-carbamic acid tert-butyl ester
CID 60137802
tert-Butyl 3-((5-fluoropyrimidin-2-yl)amino)pyrrolidine-1-carboxylate
CID 66519824
tert-Butyl 8-(5-(trifluoromethyl)pyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66700940
tert-butyl N-[1-(5-fluoropyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66799308
t-Butyl 4-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}piperidine-1-carboxylate
CID 67529408

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 168994442) is tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC1CN2c1ncc(C(F)(F)F)cn1.
What is the InChIKey of tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is VQHGXADSCICVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c1-14(2,3)24-13(23)22-8-10-4-11(22)7-21(10)12-19-5-9(6-20-12)15(16,17)18/h5-6,10-11H,4,7-8H2,1-3H3.
What are the key properties of tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 344.34 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[5-(trifluoromethyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 168994442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).