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

C15H22F3N3O3 — CID 155196862

IUPACtert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)Cc2cnc(C(C)(O)C(F)(F)F)n21
InChIInChI=1S/C15H22F3N3O3/c1-9-7-20(12(22)24-13(2,3)4)8-10-6-19-11(21(9)10)14(5,23)15(16,17)18/h6,9,23H,7-8H2,1-5H3/t9-,14?/m0/s1
InChIKeyVVIUAFFCGCRCHU-CUVJYRNJSA-N
MW349.35 g/mol
LogP2.96
Rot. Bonds1

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

tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 155196862) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID155196862
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Nametert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)Cc2cnc(C(C)(O)C(F)(F)F)n21
InChIInChI=1S/C15H22F3N3O3/c1-9-7-20(12(22)24-13(2,3)4)8-10-6-19-11(21(9)10)14(5,23)15(16,17)18/h6,9,23H,7-8H2,1-5H3/t9-,14?/m0/s1
InChIKeyVVIUAFFCGCRCHU-CUVJYRNJSA-N
XLogP2.96
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 155196862) is tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)Cc2cnc(C(C)(O)C(F)(F)F)n21.
What is the InChIKey of tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is VVIUAFFCGCRCHU-CUVJYRNJSA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-9-7-20(12(22)24-13(2,3)4)8-10-6-19-11(21(9)10)14(5,23)15(16,17)18/h6,9,23H,7-8H2,1-5H3/t9-,14?/m0/s1.
What are the key properties of tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 349.35 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-methyl-3-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155196862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).