(4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

C19H25F3N2O5 — CID 171696133

About (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid

(4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (PubChem CID 171696133) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
• PubChem CID: 171696133
• Molecular Formula: C19H25F3N2O5
• Molecular Weight: 418.41 g/mol
• Exact Mass: 418.17
• IUPAC Name: (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
• SMILES: C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccnc1OC.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N2O3.C2HF3O2/c1-3-10-21-15-7-6-14-16(15)22-11-9-19(14)12-13-5-4-8-18-17(13)20-2;3-2(4,5)1(6)7/h3-5,8,14-16H,1,6-7,9-12H2,2H3;(H,6,7)/t14-,15+,16+;/m0./s1
• InChIKey: KMISLNKJLVPXRT-FUQNERGOSA-N
• XLogP: 2.66
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?

The IUPAC name of (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid (CID 171696133) is (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?

The canonical SMILES for (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cccnc1OC.O=C(O)C(F)(F)F.

What is the InChIKey of (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?

The InChIKey is KMISLNKJLVPXRT-FUQNERGOSA-N. The full InChI is InChI=1S/C17H24N2O3.C2HF3O2/c1-3-10-21-15-7-6-14-16(15)22-11-9-19(14)12-13-5-4-8-18-17(13)20-2;3-2(4,5)1(6)7/h3-5,8,14-16H,1,6-7,9-12H2,2H3;(H,6,7)/t14-,15+,16+;/m0./s1.

What are the key properties of (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid?

(4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid has a molecular weight of 418.41 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7R,7aR)-4-[(2-methoxy-3-pyridinyl)methyl]-7-prop-2-enoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171696133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).