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

C16H21F3N2O5 — CID 127022992

IUPAC[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCO[C@H]2CN(C(=O)c3ccoc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O3.C2HF3O2/c1-10(2)16-4-6-19-13-8-15(7-12(13)16)14(17)11-3-5-18-9-11;3-2(4,5)1(6)7/h3,5,9-10,12-13H,4,6-8H2,1-2H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyAZNGNFDPFYVACY-KZCZEQIWSA-N
MW378.35 g/mol
LogP1.85
Rot. Bonds2

About [(4aR,7aS)-4-propan-2-yl-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-propan-2-yl-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 127022992) has the molecular formula C16H21F3N2O5 and a molecular weight of 378.35 g/mol. Its IUPAC name is [(4aR,7aS)-4-propan-2-yl-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-propan-2-yl-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 CID127022992
Molecular FormulaC16H21F3N2O5
Molecular Weight378.35 g/mol
Exact Mass378.14
IUPAC Name[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCO[C@H]2CN(C(=O)c3ccoc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O3.C2HF3O2/c1-10(2)16-4-6-19-13-8-15(7-12(13)16)14(17)11-3-5-18-9-11;3-2(4,5)1(6)7/h3,5,9-10,12-13H,4,6-8H2,1-2H3;(H,6,7)/t12-,13+;/m1./s1
InChIKeyAZNGNFDPFYVACY-KZCZEQIWSA-N
XLogP1.85
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-propan-2-yl-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-propan-2-yl-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 127022992) is [(4aR,7aS)-4-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 CC(C)N1CCO[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-propan-2-yl-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 AZNGNFDPFYVACY-KZCZEQIWSA-N. The full InChI is InChI=1S/C14H20N2O3.C2HF3O2/c1-10(2)16-4-6-19-13-8-15(7-12(13)16)14(17)11-3-5-18-9-11;3-2(4,5)1(6)7/h3,5,9-10,12-13H,4,6-8H2,1-2H3;(H,6,7)/t12-,13+;/m1./s1.
What are the key properties of [(4aR,7aS)-4-propan-2-yl-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-propan-2-yl-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 378.35 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-propan-2-yl-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 127022992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).