(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)

C25H32F9N3O8 — CID 155853781

About (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)

(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155853781) has the molecular formula C25H32F9N3O8 and a molecular weight of 673.53 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155853781
• Molecular Formula: C25H32F9N3O8
• Molecular Weight: 673.53 g/mol
• Exact Mass: 673.20
• IUPAC Name: (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[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.c1cncc(CO[C@H]2CC[C@H]3[C@H]2OCCN3CCN2CCCC2)c1
• InChI: InChI=1S/C19H29N3O2.3C2HF3O2/c1-2-9-21(8-1)10-11-22-12-13-23-19-17(22)5-6-18(19)24-15-16-4-3-7-20-14-16;3*3-2(4,5)1(6)7/h3-4,7,14,17-19H,1-2,5-6,8-13,15H2;3*(H,6,7)/t17-,18-,19+;;;/m0.../s1
• InChIKey: STYIBPXTIICMDY-OCJIXXRBSA-N
• XLogP: 3.83
• TPSA: 149.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.53
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) (CID 155853781) is (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[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.c1cncc(CO[C@H]2CC[C@H]3[C@H]2OCCN3CCN2CCCC2)c1.

What is the InChIKey of (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is STYIBPXTIICMDY-OCJIXXRBSA-N. The full InChI is InChI=1S/C19H29N3O2.3C2HF3O2/c1-2-9-21(8-1)10-11-22-12-13-23-19-17(22)5-6-18(19)24-15-16-4-3-7-20-14-16;3*3-2(4,5)1(6)7/h3-4,7,14,17-19H,1-2,5-6,8-13,15H2;3*(H,6,7)/t17-,18-,19+;;;/m0.../s1.

What are the key properties of (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid)?

(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 673.53 g/mol, XLogP of 3.83, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-4-(2-pyrrolidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).