(3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H28F6N2O6 — CID 155849756

About (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849756) has the molecular formula C22H28F6N2O6 and a molecular weight of 530.46 g/mol. Its IUPAC name is (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155849756
• Molecular Formula: C22H28F6N2O6
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.19
• IUPAC Name: (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cccc(COC[C@]23COC[C@H]2CN(C2CCC2)C3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N2O2.2C2HF3O2/c1-14-4-2-5-16(19-14)10-22-13-18-11-20(17-6-3-7-17)8-15(18)9-21-12-18;2*3-2(4,5)1(6)7/h2,4-5,15,17H,3,6-13H2,1H3;2*(H,6,7)/t15-,18+;;/m1../s1
• InChIKey: DLAADPCUPKOQRD-RZCPSWOESA-N
• XLogP: 3.67
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155849756) is (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-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-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1cccc(COC[C@]23COC[C@H]2CN(C2CCC2)C3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DLAADPCUPKOQRD-RZCPSWOESA-N. The full InChI is InChI=1S/C18H26N2O2.2C2HF3O2/c1-14-4-2-5-16(19-14)10-22-13-18-11-20(17-6-3-7-17)8-15(18)9-21-12-18;2*3-2(4,5)1(6)7/h2,4-5,15,17H,3,6-13H2,1H3;2*(H,6,7)/t15-,18+;;/m1../s1.

What are the key properties of (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-cyclobutyl-3a-[(6-methyl-2-pyridinyl)methoxymethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).