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

C17H23F3N2O4S — CID 127022746

IUPAC1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCO[C@H]2CN(C(=O)Cc3cccs3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-11(2)17-5-6-19-14-10-16(9-13(14)17)15(18)8-12-4-3-7-20-12;3-2(4,5)1(6)7/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyRSBJQLRDWWIPPM-DFQHDRSWSA-N
MW408.44 g/mol
LogP2.24
Rot. Bonds3

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

1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (PubChem CID 127022746) has the molecular formula C17H23F3N2O4S and a molecular weight of 408.44 g/mol. Its IUPAC name is 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
PubChem CID127022746
Molecular FormulaC17H23F3N2O4S
Molecular Weight408.44 g/mol
Exact Mass408.13
IUPAC Name1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCO[C@H]2CN(C(=O)Cc3cccs3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C15H22N2O2S.C2HF3O2/c1-11(2)17-5-6-19-14-10-16(9-13(14)17)15(18)8-12-4-3-7-20-12;3-2(4,5)1(6)7/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3;(H,6,7)/t13-,14+;/m1./s1
InChIKeyRSBJQLRDWWIPPM-DFQHDRSWSA-N
XLogP2.24
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97402775
1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-2-ylethanone
CID 97460278
1-[(4aR,7aS)-4-(cyclopentylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 97510585
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone
CID 127023866
1-(3-(((2-Hydroxyethyl)(methyl)amino)methyl)morpholino)-2-(thiophen-2-yl)ethanone formate
CID 71785979
1-[1-(2-Methoxyethyl)-1,7-diazaspiro[3.4]octan-7-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 118743061
1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 127021375
(3aR,7aR)-4-(2-methoxyethyl)-1-[(5-methylthiophen-2-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 127021798
1-[(3S,3aR,7aR)-3-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 127021883
1-[(3R,3aS,7aR)-3-(4-methylpiperazin-1-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 127021972
1-[(2S,3aR,7aS)-1-methyl-2-(pyrrolidin-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-thiophen-2-ylethanone;bis(2,2,2-trifluoroacetic acid)
CID 127022163
1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 127022589

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid (CID 127022746) is 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is CC(C)N1CCO[C@H]2CN(C(=O)Cc3cccs3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
The InChIKey is RSBJQLRDWWIPPM-DFQHDRSWSA-N. The full InChI is InChI=1S/C15H22N2O2S.C2HF3O2/c1-11(2)17-5-6-19-14-10-16(9-13(14)17)15(18)8-12-4-3-7-20-12;3-2(4,5)1(6)7/h3-4,7,11,13-14H,5-6,8-10H2,1-2H3;(H,6,7)/t13-,14+;/m1./s1.
What are the key properties of 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid?
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid has a molecular weight of 408.44 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).