(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C20H24F6N2O6 — CID 155852589

About (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852589) has the molecular formula C20H24F6N2O6 and a molecular weight of 502.41 g/mol. Its IUPAC name is (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852589
• Molecular Formula: C20H24F6N2O6
• Molecular Weight: 502.41 g/mol
• Exact Mass: 502.15
• IUPAC Name: (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(O[C@H]2CC[C@H]3[C@H]2OCCN3C2CCC2)nc1
• InChI: InChI=1S/C16H22N2O2.2C2HF3O2/c1-2-9-17-15(6-1)20-14-8-7-13-16(14)19-11-10-18(13)12-4-3-5-12;2*3-2(4,5)1(6)7/h1-2,6,9,12-14,16H,3-5,7-8,10-11H2;2*(H,6,7)/t13-,14-,16+;;/m0../s1
• InChIKey: URZCJWWRBNDPRO-KDVSYEBASA-N
• XLogP: 3.51
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155852589) is (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(O[C@H]2CC[C@H]3[C@H]2OCCN3C2CCC2)nc1.

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

The InChIKey is URZCJWWRBNDPRO-KDVSYEBASA-N. The full InChI is InChI=1S/C16H22N2O2.2C2HF3O2/c1-2-9-17-15(6-1)20-14-8-7-13-16(14)19-11-10-18(13)12-4-3-5-12;2*3-2(4,5)1(6)7/h1-2,6,9,12-14,16H,3-5,7-8,10-11H2;2*(H,6,7)/t13-,14-,16+;;/m0../s1.

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

(4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.41 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7S,7aR)-4-cyclobutyl-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).