(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C22H27F7N2O6 — CID 127023382

About (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023382) has the molecular formula C22H27F7N2O6 and a molecular weight of 548.45 g/mol. Its IUPAC name is (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023382
• Molecular Formula: C22H27F7N2O6
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.18
• IUPAC Name: (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1ccc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25FN2O2.2C2HF3O2/c19-15-5-3-14(4-6-15)10-20-12-17-18(13-20)23-9-7-21(17)11-16-2-1-8-22-16;2*3-2(4,5)1(6)7/h3-6,16-18H,1-2,7-13H2;2*(H,6,7)/t16?,17-,18+;;/m1../s1
• InChIKey: CTWLICZRZUECPG-PGMYFHIKSA-N
• XLogP: 3.16
• TPSA: 99.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 127023382) is (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2C[C@@H]3OCCN(CC4CCCO4)[C@@H]3C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CTWLICZRZUECPG-PGMYFHIKSA-N. The full InChI is InChI=1S/C18H25FN2O2.2C2HF3O2/c19-15-5-3-14(4-6-15)10-20-12-17-18(13-20)23-9-7-21(17)11-16-2-1-8-22-16;2*3-2(4,5)1(6)7/h3-6,16-18H,1-2,7-13H2;2*(H,6,7)/t16?,17-,18+;;/m1../s1.

What are the key properties of (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

(4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 548.45 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,7aS)-6-[(4-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).