[3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate

C24H27FN2O6 — CID 90849829

About [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate

[3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate (PubChem CID 90849829) has the molecular formula C24H27FN2O6 and a molecular weight of 458.49 g/mol. Its IUPAC name is [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

• Compound Name: [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate
• PubChem CID: 90849829
• Molecular Formula: C24H27FN2O6
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.19
• IUPAC Name: [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate
• SMILES: CC(C)CCOC(=O)c1cc2occ(CC(C)CCOC(=O)c3[nH]c4ccoc4c3F)c2[nH]1
• InChI: InChI=1S/C24H27FN2O6/c1-13(2)4-7-31-23(28)17-11-18-20(27-17)15(12-33-18)10-14(3)5-8-32-24(29)21-19(25)22-16(26-21)6-9-30-22/h6,9,11-14,26-27H,4-5,7-8,10H2,1-3H3
• InChIKey: ICAVNRHXSUXCKC-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 110.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate?

The IUPAC name of [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate (CID 90849829) is [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate.

What is the SMILES notation for [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate?

The canonical SMILES for [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate is CC(C)CCOC(=O)c1cc2occ(CC(C)CCOC(=O)c3[nH]c4ccoc4c3F)c2[nH]1.

What is the InChIKey of [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate?

The InChIKey is ICAVNRHXSUXCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O6/c1-13(2)4-7-31-23(28)17-11-18-20(27-17)15(12-33-18)10-14(3)5-8-32-24(29)21-19(25)22-16(26-21)6-9-30-22/h6,9,11-14,26-27H,4-5,7-8,10H2,1-3H3.

What are the key properties of [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate?

[3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate has a molecular weight of 458.49 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-4-[5-(3-methylbutoxycarbonyl)-4H-furo[3,2-b]pyrrol-3-yl]butyl] 6-fluoro-4H-furo[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 90849829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).