(4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

C17H23F3N4O4 — CID 127022553

IUPAC(4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@@H]3[C@@H](C2)OCC(=O)N3CC(C)C)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-10(2)6-19-12-7-18(8-13(12)21-9-14(19)20)15-16-4-11(3)5-17-15;3-2(4,5)1(6)7/h4-5,10,12-13H,6-9H2,1-3H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyWCIVBSZJAJFVBY-OJERSXHUSA-N
MW404.39 g/mol
LogP1.49
Rot. Bonds3

About (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid

(4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 127022553) has the molecular formula C17H23F3N4O4 and a molecular weight of 404.39 g/mol. Its IUPAC name is (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID127022553
Molecular FormulaC17H23F3N4O4
Molecular Weight404.39 g/mol
Exact Mass404.17
IUPAC Name(4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(N2C[C@@H]3[C@@H](C2)OCC(=O)N3CC(C)C)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N4O2.C2HF3O2/c1-10(2)6-19-12-7-18(8-13(12)21-9-14(19)20)15-16-4-11(3)5-17-15;3-2(4,5)1(6)7/h4-5,10,12-13H,6-9H2,1-3H3;(H,6,7)/t12-,13-;/m1./s1
InChIKeyWCIVBSZJAJFVBY-OJERSXHUSA-N
XLogP1.49
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid (CID 127022553) is (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is Cc1cnc(N2C[C@@H]3[C@@H](C2)OCC(=O)N3CC(C)C)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is WCIVBSZJAJFVBY-OJERSXHUSA-N. The full InChI is InChI=1S/C15H22N4O2.C2HF3O2/c1-10(2)6-19-12-7-18(8-13(12)21-9-14(19)20)15-16-4-11(3)5-17-15;3-2(4,5)1(6)7/h4-5,10,12-13H,6-9H2,1-3H3;(H,6,7)/t12-,13-;/m1./s1.
What are the key properties of (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid?
(4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 404.39 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(2-methylpropyl)-6-(5-methylpyrimidin-2-yl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).