tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

C14H21F3N4O3 — CID 153311184

IUPACtert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)Cc2nnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C14H21F3N4O3/c1-8-6-20(11(22)24-12(2,3)4)7-9-18-19-10(21(8)9)13(5,23)14(15,16)17/h8,23H,6-7H2,1-5H3/t8-,13+/m0/s1
InChIKeyIOXWQRIJTORAFJ-ISVAXAHUSA-N
MW350.34 g/mol
LogP2.36
Rot. Bonds1

About tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate

tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (PubChem CID 153311184) has the molecular formula C14H21F3N4O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
PubChem CID153311184
Molecular FormulaC14H21F3N4O3
Molecular Weight350.34 g/mol
Exact Mass350.16
IUPAC Nametert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)Cc2nnc([C@@](C)(O)C(F)(F)F)n21
InChIInChI=1S/C14H21F3N4O3/c1-8-6-20(11(22)24-12(2,3)4)7-9-18-19-10(21(8)9)13(5,23)14(15,16)17/h8,23H,6-7H2,1-5H3/t8-,13+/m0/s1
InChIKeyIOXWQRIJTORAFJ-ISVAXAHUSA-N
XLogP2.36
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate (CID 153311184) is tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)Cc2nnc([C@@](C)(O)C(F)(F)F)n21.
What is the InChIKey of tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
The InChIKey is IOXWQRIJTORAFJ-ISVAXAHUSA-N. The full InChI is InChI=1S/C14H21F3N4O3/c1-8-6-20(11(22)24-12(2,3)4)7-9-18-19-10(21(8)9)13(5,23)14(15,16)17/h8,23H,6-7H2,1-5H3/t8-,13+/m0/s1.
What are the key properties of tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate?
tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate has a molecular weight of 350.34 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-methyl-3-[(2R)-1,1,1-trifluoro-2-hydroxypropan-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate is sourced from PubChem (CID 153311184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).