(3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C23H30F6N2O7 — CID 155852015

About (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852015) has the molecular formula C23H30F6N2O7 and a molecular weight of 560.49 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852015
• Molecular Formula: C23H30F6N2O7
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.20
• IUPAC Name: (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC[C@H]2CO[C@H]3CN(C4CCOCC4)C[C@@H]23)c1
• InChI: InChI=1S/C19H28N2O3.2C2HF3O2/c1-2-15(10-20-6-1)13-23-7-3-16-14-24-19-12-21(11-18(16)19)17-4-8-22-9-5-17;2*3-2(4,5)1(6)7/h1-2,6,10,16-19H,3-5,7-9,11-14H2;2*(H,6,7)/t16-,18-,19-;;/m0../s1
• InChIKey: NZKUPVRDQYZLJT-YLKODNMASA-N
• XLogP: 3.38
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155852015) is (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COCC[C@H]2CO[C@H]3CN(C4CCOCC4)C[C@@H]23)c1.

What is the InChIKey of (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NZKUPVRDQYZLJT-YLKODNMASA-N. The full InChI is InChI=1S/C19H28N2O3.2C2HF3O2/c1-2-15(10-20-6-1)13-23-7-3-16-14-24-19-12-21(11-18(16)19)17-4-8-22-9-5-17;2*3-2(4,5)1(6)7/h1-2,6,10,16-19H,3-5,7-9,11-14H2;2*(H,6,7)/t16-,18-,19-;;/m0../s1.

What are the key properties of (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-5-(oxan-4-yl)-3-[2-(pyridin-3-ylmethoxy)ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).