tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C16H21F3N4O2 — CID 90414029

About tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 90414029) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 90414029
• Molecular Formula: C16H21F3N4O2
• Molecular Weight: 358.36 g/mol
• Exact Mass: 358.16
• IUPAC Name: tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2
• InChI: InChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)23-8-9-4-10(11(23)5-9)22-13-7-20-12(6-21-13)16(17,18)19/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)/t9-,10+,11-/m0/s1
• InChIKey: KKZWVQJZIGUHIN-AXFHLTTASA-N
• XLogP: 3.31
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.36
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 90414029) is tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]1C2.

What is the InChIKey of tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is KKZWVQJZIGUHIN-AXFHLTTASA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)23-8-9-4-10(11(23)5-9)22-13-7-20-12(6-21-13)16(17,18)19/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)/t9-,10+,11-/m0/s1.

What are the key properties of tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S,6R)-6-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 90414029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).