2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

C16H20F3N3O5S — CID 155837756

IUPAC2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O3S.C2HF3O2/c1-15-13(18)8-16-3-4-20-12-7-17(6-11(12)16)14(19)10-2-5-21-9-10;3-2(4,5)1(6)7/h2,5,9,11-12H,3-4,6-8H2,1H3,(H,15,18);(H,6,7)/t11-,12+;/m1./s1
InChIKeyQGAFPLCFBRUSRA-LYCTWNKOSA-N
MW423.41 g/mol
LogP0.65
Rot. Bonds3

About 2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid

2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 155837756) has the molecular formula C16H20F3N3O5S and a molecular weight of 423.41 g/mol. Its IUPAC name is 2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
PubChem CID155837756
Molecular FormulaC16H20F3N3O5S
Molecular Weight423.41 g/mol
Exact Mass423.11
IUPAC Name2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)CN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O3S.C2HF3O2/c1-15-13(18)8-16-3-4-20-12-7-17(6-11(12)16)14(19)10-2-5-21-9-10;3-2(4,5)1(6)7/h2,5,9,11-12H,3-4,6-8H2,1H3,(H,15,18);(H,6,7)/t11-,12+;/m1./s1
InChIKeyQGAFPLCFBRUSRA-LYCTWNKOSA-N
XLogP0.65
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid (CID 155837756) is 2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is CNC(=O)CN1CCO[C@H]2CN(C(=O)c3ccsc3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QGAFPLCFBRUSRA-LYCTWNKOSA-N. The full InChI is InChI=1S/C14H19N3O3S.C2HF3O2/c1-15-13(18)8-16-3-4-20-12-7-17(6-11(12)16)14(19)10-2-5-21-9-10;3-2(4,5)1(6)7/h2,5,9,11-12H,3-4,6-8H2,1H3,(H,15,18);(H,6,7)/t11-,12+;/m1./s1.
What are the key properties of 2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid?
2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 423.41 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,7aS)-6-(thiophene-3-carbonyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).