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

C19H24F6N2O6 — CID 127023036

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

(3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023036) has the molecular formula C19H24F6N2O6 and a molecular weight of 490.40 g/mol. Its IUPAC name is (3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023036
• Molecular Formula: C19H24F6N2O6
• Molecular Weight: 490.40 g/mol
• Exact Mass: 490.15
• IUPAC Name: (3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: COC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22N2O2.2C2HF3O2/c1-18-11-13-5-6-14-15(19-13)7-9-17(14)10-12-4-2-3-8-16-12;2*3-2(4,5)1(6)7/h2-4,8,13-15H,5-7,9-11H2,1H3;2*(H,6,7)/t13-,14-,15-;;/m1../s1
• InChIKey: YXKMXJUDKYAWGV-CRCLDWEMSA-N
• XLogP: 3.12
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.40
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127023036) is (3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is COC[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is YXKMXJUDKYAWGV-CRCLDWEMSA-N. The full InChI is InChI=1S/C15H22N2O2.2C2HF3O2/c1-18-11-13-5-6-14-15(19-13)7-9-17(14)10-12-4-2-3-8-16-12;2*3-2(4,5)1(6)7/h2-4,8,13-15H,5-7,9-11H2,1H3;2*(H,6,7)/t13-,14-,15-;;/m1../s1.

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

(3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 490.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7aR)-5-(methoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).