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

C18H23F3N2O5S — CID 155857161

IUPAC[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1
InChIInChI=1S/C16H22N2O3S.C2HF3O2/c19-16(12-3-7-22-11-12)18-9-14-15(10-18)21-6-4-17(14)8-13-2-1-5-20-13;3-2(4,5)1(6)7/h3,7,11,13-15H,1-2,4-6,8-10H2;(H,6,7)/t13?,14-,15+;/m1./s1
InChIKeyNKMLGDMDVCZQFK-OFYGOMGKSA-N
MW436.45 g/mol
LogP2.09
Rot. Bonds3

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

[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155857161) has the molecular formula C18H23F3N2O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155857161
Molecular FormulaC18H23F3N2O5S
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Name[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1
InChIInChI=1S/C16H22N2O3S.C2HF3O2/c19-16(12-3-7-22-11-12)18-9-14-15(10-18)21-6-4-17(14)8-13-2-1-5-20-13;3-2(4,5)1(6)7/h3,7,11,13-15H,1-2,4-6,8-10H2;(H,6,7)/t13?,14-,15+;/m1./s1
InChIKeyNKMLGDMDVCZQFK-OFYGOMGKSA-N
XLogP2.09
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-cyclopentylethanone;2,2,2-trifluoroacetic acid
CID 155845262
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-2-ylmethanone
CID 131657820
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 133136872
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(1H-pyrrol-2-yl)methanone
CID 131656710
4-[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 155835703
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone
CID 131640062
[(4aR,7aS)-4-[[(2R)-oxolan-2-yl]methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(3-methylimidazol-4-yl)methanone
CID 97402814
[(2R)-2-(fluoromethyl)morpholin-4-yl]-thiophen-3-ylmethanone
CID 129348850
[(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171696715
[(5aR,8aS)-7-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023266
[(4aR,7aS)-4-(cyclopropylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[2-(trifluoromethyl)-4-pyridinyl]methanone
CID 131688439
[(4aR,7aS)-4-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023077

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid (CID 155857161) is [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccsc1)N1C[C@@H]2OCCN(CC3CCCO3)[C@@H]2C1.
What is the InChIKey of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is NKMLGDMDVCZQFK-OFYGOMGKSA-N. The full InChI is InChI=1S/C16H22N2O3S.C2HF3O2/c19-16(12-3-7-22-11-12)18-9-14-15(10-18)21-6-4-17(14)8-13-2-1-5-20-13;3-2(4,5)1(6)7/h3,7,11,13-15H,1-2,4-6,8-10H2;(H,6,7)/t13?,14-,15+;/m1./s1.
What are the key properties of [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid?
[(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 436.45 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155857161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).