(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

C22H31F3N2O5 — CID 171693497

About (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid

(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 171693497) has the molecular formula C22H31F3N2O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
• PubChem CID: 171693497
• Molecular Formula: C22H31F3N2O5
• Molecular Weight: 460.49 g/mol
• Exact Mass: 460.22
• IUPAC Name: (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.c1ccc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)nc1
• InChI: InChI=1S/C20H30N2O3.C2HF3O2/c1-2-9-21-17(3-1)13-22-10-6-20-19(22)5-4-18(25-20)15-24-14-16-7-11-23-12-8-16;3-2(4,5)1(6)7/h1-3,9,16,18-20H,4-8,10-15H2;(H,6,7)/t18-,19-,20-;/m1./s1
• InChIKey: UTMCYQIXLRYPIB-DEXIKXDTSA-N
• XLogP: 3.28
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.49
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid (CID 171693497) is (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CC[C@H]3O[C@@H](COCC4CCOCC4)CC[C@H]32)nc1.

What is the InChIKey of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?

The InChIKey is UTMCYQIXLRYPIB-DEXIKXDTSA-N. The full InChI is InChI=1S/C20H30N2O3.C2HF3O2/c1-2-9-21-17(3-1)13-22-10-6-20-19(22)5-4-18(25-20)15-24-14-16-7-11-23-12-8-16;3-2(4,5)1(6)7/h1-3,9,16,18-20H,4-8,10-15H2;(H,6,7)/t18-,19-,20-;/m1./s1.

What are the key properties of (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid?

(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 460.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171693497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).