methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid

C13H18F3N3O5 — CID 146403892

IUPACmethyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1NCCN2C(=O)N(C3CC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3.C2HF3O2/c1-17-10(15)9-8-6-14(7-2-3-7)11(16)13(8)5-4-12-9;3-2(4,5)1(6)7/h7-9,12H,2-6H2,1H3;(H,6,7)/t8-,9-;/m1./s1
InChIKeySCAXHNUMULWADY-VTLYIQCISA-N
MW353.30 g/mol
LogP0.03
Rot. Bonds2

About methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid

methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 146403892) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID146403892
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC Namemethyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H]1NCCN2C(=O)N(C3CC3)C[C@H]12.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17N3O3.C2HF3O2/c1-17-10(15)9-8-6-14(7-2-3-7)11(16)13(8)5-4-12-9;3-2(4,5)1(6)7/h7-9,12H,2-6H2,1H3;(H,6,7)/t8-,9-;/m1./s1
InChIKeySCAXHNUMULWADY-VTLYIQCISA-N
XLogP0.03
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid (CID 146403892) is methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H]1NCCN2C(=O)N(C3CC3)C[C@H]12.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is SCAXHNUMULWADY-VTLYIQCISA-N. The full InChI is InChI=1S/C11H17N3O3.C2HF3O2/c1-17-10(15)9-8-6-14(7-2-3-7)11(16)13(8)5-4-12-9;3-2(4,5)1(6)7/h7-9,12H,2-6H2,1H3;(H,6,7)/t8-,9-;/m1./s1.
What are the key properties of methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid?
methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 353.30 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R,8aR)-2-cyclopropyl-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyrazine-8-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146403892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).