(3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H28F6N2O7 — CID 155853736

About (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853736) has the molecular formula C22H28F6N2O7 and a molecular weight of 546.46 g/mol. Its IUPAC name is (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155853736
• Molecular Formula: C22H28F6N2O7
• Molecular Weight: 546.46 g/mol
• Exact Mass: 546.18
• IUPAC Name: (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COC[C@]23COC[C@H]2CN(C2CCOCC2)C3)nc1
• InChI: InChI=1S/C18H26N2O3.2C2HF3O2/c1-2-6-19-16(3-1)11-23-14-18-12-20(9-15(18)10-22-13-18)17-4-7-21-8-5-17;2*3-2(4,5)1(6)7/h1-3,6,15,17H,4-5,7-14H2;2*(H,6,7)/t15-,18+;;/m1../s1
• InChIKey: FWKBINSPAXCRFZ-RZCPSWOESA-N
• XLogP: 2.99
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155853736) is (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(COC[C@]23COC[C@H]2CN(C2CCOCC2)C3)nc1.

What is the InChIKey of (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is FWKBINSPAXCRFZ-RZCPSWOESA-N. The full InChI is InChI=1S/C18H26N2O3.2C2HF3O2/c1-2-6-19-16(3-1)11-23-14-18-12-20(9-15(18)10-22-13-18)17-4-7-21-8-5-17;2*3-2(4,5)1(6)7/h1-3,6,15,17H,4-5,7-14H2;2*(H,6,7)/t15-,18+;;/m1../s1.

What are the key properties of (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.46 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-(oxan-4-yl)-3a-(pyridin-2-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).