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

C14H17F3N2O5 — CID 127022642

IUPAC[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCO[C@H]2CN(C(=O)c3ccoc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N2O3.C2HF3O2/c1-13-3-5-17-11-7-14(6-10(11)13)12(15)9-2-4-16-8-9;3-2(4,5)1(6)7/h2,4,8,10-11H,3,5-7H2,1H3;(H,6,7)/t10-,11+;/m1./s1
InChIKeyLALFLBXYYQGZJF-DHXVBOOMSA-N
MW350.29 g/mol
LogP1.07
Rot. Bonds1

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

[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 127022642) has the molecular formula C14H17F3N2O5 and a molecular weight of 350.29 g/mol. Its IUPAC name is [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID127022642
Molecular FormulaC14H17F3N2O5
Molecular Weight350.29 g/mol
Exact Mass350.11
IUPAC Name[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN1CCO[C@H]2CN(C(=O)c3ccoc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N2O3.C2HF3O2/c1-13-3-5-17-11-7-14(6-10(11)13)12(15)9-2-4-16-8-9;3-2(4,5)1(6)7/h2,4,8,10-11H,3,5-7H2,1H3;(H,6,7)/t10-,11+;/m1./s1
InChIKeyLALFLBXYYQGZJF-DHXVBOOMSA-N
XLogP1.07
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid (CID 127022642) is [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid is CN1CCO[C@H]2CN(C(=O)c3ccoc3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is LALFLBXYYQGZJF-DHXVBOOMSA-N. The full InChI is InChI=1S/C12H16N2O3.C2HF3O2/c1-13-3-5-17-11-7-14(6-10(11)13)12(15)9-2-4-16-8-9;3-2(4,5)1(6)7/h2,4,8,10-11H,3,5-7H2,1H3;(H,6,7)/t10-,11+;/m1./s1.
What are the key properties of [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid?
[(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 350.29 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).