tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C15H19F3N4O2 — CID 70812757

IUPACtert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC1CN2c1cncc(C(F)(F)F)n1
InChIInChI=1S/C15H19F3N4O2/c1-14(2,3)24-13(23)22-8-9-4-10(22)7-21(9)12-6-19-5-11(20-12)15(16,17)18/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10?/m0/s1
InChIKeyJAYVUIIVESFCCH-RGURZIINSA-N
MW344.34 g/mol
LogP2.69
Rot. Bonds1

About tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 70812757) has the molecular formula C15H19F3N4O2 and a molecular weight of 344.34 g/mol. Its IUPAC name is tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID70812757
Molecular FormulaC15H19F3N4O2
Molecular Weight344.34 g/mol
Exact Mass344.15
IUPAC Nametert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC1CN2c1cncc(C(F)(F)F)n1
InChIInChI=1S/C15H19F3N4O2/c1-14(2,3)24-13(23)22-8-9-4-10(22)7-21(9)12-6-19-5-11(20-12)15(16,17)18/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10?/m0/s1
InChIKeyJAYVUIIVESFCCH-RGURZIINSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 70812757) is tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC1CN2c1cncc(C(F)(F)F)n1.
What is the InChIKey of tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is JAYVUIIVESFCCH-RGURZIINSA-N. The full InChI is InChI=1S/C15H19F3N4O2/c1-14(2,3)24-13(23)22-8-9-4-10(22)7-21(9)12-6-19-5-11(20-12)15(16,17)18/h5-6,9-10H,4,7-8H2,1-3H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (4S)-5-[6-(trifluoromethyl)pyrazin-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 (4S)-5-[6-(trifluoromethyl)pyrazin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 70812757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).