(4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

C16H22F4N4O3 — CID 155839398

IUPAC(4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCCC(C)N1C[C@@H]2OCCN(c3ncc(F)cn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN4O.C2HF3O2/c1-3-10(2)18-8-12-13(9-18)20-5-4-19(12)14-16-6-11(15)7-17-14;3-2(4,5)1(6)7/h6-7,10,12-13H,3-5,8-9H2,1-2H3;(H,6,7)/t10?,12-,13+;/m1./s1
InChIKeyJQOJCFDKRMTEQR-RLORDCFMSA-N
MW394.37 g/mol
LogP1.94
Rot. Bonds3

About (4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 155839398) has the molecular formula C16H22F4N4O3 and a molecular weight of 394.37 g/mol. Its IUPAC name is (4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
PubChem CID155839398
Molecular FormulaC16H22F4N4O3
Molecular Weight394.37 g/mol
Exact Mass394.16
IUPAC Name(4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
SMILESCCC(C)N1C[C@@H]2OCCN(c3ncc(F)cn3)[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21FN4O.C2HF3O2/c1-3-10(2)18-8-12-13(9-18)20-5-4-19(12)14-16-6-11(15)7-17-14;3-2(4,5)1(6)7/h6-7,10,12-13H,3-5,8-9H2,1-2H3;(H,6,7)/t10?,12-,13+;/m1./s1
InChIKeyJQOJCFDKRMTEQR-RLORDCFMSA-N
XLogP1.94
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 155839398) is (4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is CCC(C)N1C[C@@H]2OCCN(c3ncc(F)cn3)[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
The InChIKey is JQOJCFDKRMTEQR-RLORDCFMSA-N. The full InChI is InChI=1S/C14H21FN4O.C2HF3O2/c1-3-10(2)18-8-12-13(9-18)20-5-4-19(12)14-16-6-11(15)7-17-14;3-2(4,5)1(6)7/h6-7,10,12-13H,3-5,8-9H2,1-2H3;(H,6,7)/t10?,12-,13+;/m1./s1.
What are the key properties of (4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid?
(4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 394.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-butan-2-yl-4-(5-fluoropyrimidin-2-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155839398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).