1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

C15H19F3N4O5 — CID 155825087

IUPAC1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4O3.C2HF3O2/c1-19-9-12(18)16-7-10-11(8-16)20-6-5-17(10)13-14-3-2-4-15-13;3-2(4,5)1(6)7/h2-4,10-11H,5-9H2,1H3;(H,6,7)/t10-,11+;/m1./s1
InChIKeyHWAONIJNTKQVEV-DHXVBOOMSA-N
MW392.33 g/mol
LogP0.17
Rot. Bonds3

About 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 155825087) has the molecular formula C15H19F3N4O5 and a molecular weight of 392.33 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID155825087
Molecular FormulaC15H19F3N4O5
Molecular Weight392.33 g/mol
Exact Mass392.13
IUPAC Name1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCOCC(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H18N4O3.C2HF3O2/c1-19-9-12(18)16-7-10-11(8-16)20-6-5-17(10)13-14-3-2-4-15-13;3-2(4,5)1(6)7/h2-4,10-11H,5-9H2,1H3;(H,6,7)/t10-,11+;/m1./s1
InChIKeyHWAONIJNTKQVEV-DHXVBOOMSA-N
XLogP0.17
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 155825087) is 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is COCC(=O)N1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is HWAONIJNTKQVEV-DHXVBOOMSA-N. The full InChI is InChI=1S/C13H18N4O3.C2HF3O2/c1-19-9-12(18)16-7-10-11(8-16)20-6-5-17(10)13-14-3-2-4-15-13;3-2(4,5)1(6)7/h2-4,10-11H,5-9H2,1H3;(H,6,7)/t10-,11+;/m1./s1.
What are the key properties of 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 392.33 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).