tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H21F3N4O2 — CID 90413114

IUPACtert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)23-9-4-5-11(23)10(6-9)22-13-8-20-12(7-21-13)16(17,18)19/h7-11H,4-6H2,1-3H3,(H,21,22)/t9-,10-,11+/m1/s1
InChIKeyODMTWLJWMQXAPC-MXWKQRLJSA-N
MW358.36 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 90413114) has the molecular formula C16H21F3N4O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID90413114
Molecular FormulaC16H21F3N4O2
Molecular Weight358.36 g/mol
Exact Mass358.16
IUPAC Nametert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2
InChIInChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)23-9-4-5-11(23)10(6-9)22-13-8-20-12(7-21-13)16(17,18)19/h7-11H,4-6H2,1-3H3,(H,21,22)/t9-,10-,11+/m1/s1
InChIKeyODMTWLJWMQXAPC-MXWKQRLJSA-N
XLogP3.45
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 90413114) is tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2.
What is the InChIKey of tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is ODMTWLJWMQXAPC-MXWKQRLJSA-N. The full InChI is InChI=1S/C16H21F3N4O2/c1-15(2,3)25-14(24)23-9-4-5-11(23)10(6-9)22-13-8-20-12(7-21-13)16(17,18)19/h7-11H,4-6H2,1-3H3,(H,21,22)/t9-,10-,11+/m1/s1.
What are the key properties of tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 358.36 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,4R)-2-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 90413114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).