(1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C23H32F6N2O7 — CID 155827114

About (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827114) has the molecular formula C23H32F6N2O7 and a molecular weight of 562.50 g/mol. Its IUPAC name is (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827114
• Molecular Formula: C23H32F6N2O7
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.21
• IUPAC Name: (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCOCC3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H30N2O3.2C2HF3O2/c1-2-16-3-4-17(24-16)12-21-6-5-18-15(11-21)14-23-19(18)13-20-7-9-22-10-8-20;2*3-2(4,5)1(6)7/h3-4,15,18-19H,2,5-14H2,1H3;2*(H,6,7)/t15-,18-,19+;;/m1../s1
• InChIKey: BDAWQADDZQZDTM-YVAMJIDASA-N
• XLogP: 3.28
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155827114) is (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is CCc1ccc(CN2CC[C@@H]3[C@@H](CO[C@H]3CN3CCOCC3)C2)o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BDAWQADDZQZDTM-YVAMJIDASA-N. The full InChI is InChI=1S/C19H30N2O3.2C2HF3O2/c1-2-16-3-4-17(24-16)12-21-6-5-18-15(11-21)14-23-19(18)13-20-7-9-22-10-8-20;2*3-2(4,5)1(6)7/h3-4,15,18-19H,2,5-14H2,1H3;2*(H,6,7)/t15-,18-,19+;;/m1../s1.

What are the key properties of (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

(1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 562.50 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aR,7aR)-5-[(5-ethylfuran-2-yl)methyl]-1-(morpholin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).