(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)

C22H29F9N4O7S — CID 155846396

About (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)

(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155846396) has the molecular formula C22H29F9N4O7S and a molecular weight of 664.54 g/mol. Its IUPAC name is (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155846396
• Molecular Formula: C22H29F9N4O7S
• Molecular Weight: 664.54 g/mol
• Exact Mass: 664.16
• IUPAC Name: (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)n1
• InChI: InChI=1S/C16H26N4OS.3C2HF3O2/c1-2-5-18(4-1)6-7-20-8-9-21-15-12-19(11-14(15)20)13-16-17-3-10-22-16;3*3-2(4,5)1(6)7/h3,10,14-15H,1-2,4-9,11-13H2;3*(H,6,7)/t14-,15+;;;/m1.../s1
• InChIKey: OAYNLFQOSJPZEN-RGEDHOBQSA-N
• XLogP: 3.02
• TPSA: 143.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) (CID 155846396) is (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3OCCN(CCN4CCCC4)[C@@H]3C2)n1.

What is the InChIKey of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is OAYNLFQOSJPZEN-RGEDHOBQSA-N. The full InChI is InChI=1S/C16H26N4OS.3C2HF3O2/c1-2-5-18(4-1)6-7-20-8-9-21-15-12-19(11-14(15)20)13-16-17-3-10-22-16;3*3-2(4,5)1(6)7/h3,10,14-15H,1-2,4-9,11-13H2;3*(H,6,7)/t14-,15+;;;/m1.../s1.

What are the key properties of (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

(4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 664.54 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aS)-4-(2-pyrrolidin-1-ylethyl)-6-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155846396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).