tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

C14H20F3N3O3 — CID 20617405

IUPACtert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
SMILESC=C1C2CN(C(=O)OC(C)(C)C)CCN2C(=O)N1CC(F)(F)F
InChIInChI=1S/C14H20F3N3O3/c1-9-10-7-18(12(22)23-13(2,3)4)5-6-19(10)11(21)20(9)8-14(15,16)17/h10H,1,5-8H2,2-4H3
InChIKeyPFWZGCLCJQYDSO-UHFFFAOYSA-N
MW335.33 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 20617405) has the molecular formula C14H20F3N3O3 and a molecular weight of 335.33 g/mol. Its IUPAC name is tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID20617405
Molecular FormulaC14H20F3N3O3
Molecular Weight335.33 g/mol
Exact Mass335.15
IUPAC Nametert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
SMILESC=C1C2CN(C(=O)OC(C)(C)C)CCN2C(=O)N1CC(F)(F)F
InChIInChI=1S/C14H20F3N3O3/c1-9-10-7-18(12(22)23-13(2,3)4)5-6-19(10)11(21)20(9)8-14(15,16)17/h10H,1,5-8H2,2-4H3
InChIKeyPFWZGCLCJQYDSO-UHFFFAOYSA-N
XLogP2.42
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate (CID 20617405) is tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is C=C1C2CN(C(=O)OC(C)(C)C)CCN2C(=O)N1CC(F)(F)F.
What is the InChIKey of tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is PFWZGCLCJQYDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3O3/c1-9-10-7-18(12(22)23-13(2,3)4)5-6-19(10)11(21)20(9)8-14(15,16)17/h10H,1,5-8H2,2-4H3.
What are the key properties of tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 335.33 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methylidene-3-oxo-2-(2,2,2-trifluoroethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 20617405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).