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

C22H25F6N3O7 — CID 155830265

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

(3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155830265) has the molecular formula C22H25F6N3O7 and a molecular weight of 557.44 g/mol. Its IUPAC name is (3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155830265
• Molecular Formula: C22H25F6N3O7
• Molecular Weight: 557.44 g/mol
• Exact Mass: 557.16
• IUPAC Name: (3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(CN2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N3O3.2C2HF3O2/c1-14-5-17(20-24-14)8-21-7-16-10-23-13-18(16,11-21)12-22-9-15-3-2-4-19-6-15;2*3-2(4,5)1(6)7/h2-6,16H,7-13H2,1H3;2*(H,6,7)/t16-,18-;;/m1../s1
• InChIKey: JRMZQZIQHTYZNV-XMHBETNISA-N
• XLogP: 3.31
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.44
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155830265) is (3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-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-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1cc(CN2C[C@@H]3COC[C@]3(COCc3cccnc3)C2)no1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is JRMZQZIQHTYZNV-XMHBETNISA-N. The full InChI is InChI=1S/C18H23N3O3.2C2HF3O2/c1-14-5-17(20-24-14)8-21-7-16-10-23-13-18(16,11-21)12-22-9-15-3-2-4-19-6-15;2*3-2(4,5)1(6)7/h2-6,16H,7-13H2,1H3;2*(H,6,7)/t16-,18-;;/m1../s1.

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

(3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 557.44 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-5-[(5-methyl-1,2-oxazol-3-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155830265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).