ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate

C26H38FN3O3 — CID 143859638

About ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate

ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 143859638) has the molecular formula C26H38FN3O3 and a molecular weight of 459.61 g/mol. Its IUPAC name is ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
• PubChem CID: 143859638
• Molecular Formula: C26H38FN3O3
• Molecular Weight: 459.61 g/mol
• Exact Mass: 459.29
• IUPAC Name: ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(C)(N2CCC(N3c4cc(F)cc(C(C)(C)C)c4CC4OC43)CC2)C1
• InChI: InChI=1S/C26H38FN3O3/c1-6-32-24(31)28-12-9-26(5,16-28)29-10-7-18(8-11-29)30-21-14-17(27)13-20(25(2,3)4)19(21)15-22-23(30)33-22/h13-14,18,22-23H,6-12,15-16H2,1-5H3
• InChIKey: AREUBVMKELRCAW-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 48.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.61
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?

The IUPAC name of ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate (CID 143859638) is ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?

The canonical SMILES for ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate is CCOC(=O)N1CCC(C)(N2CCC(N3c4cc(F)cc(C(C)(C)C)c4CC4OC43)CC2)C1.

What is the InChIKey of ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?

The InChIKey is AREUBVMKELRCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN3O3/c1-6-32-24(31)28-12-9-26(5,16-28)29-10-7-18(8-11-29)30-21-14-17(27)13-20(25(2,3)4)19(21)15-22-23(30)33-22/h13-14,18,22-23H,6-12,15-16H2,1-5H3.

What are the key properties of ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?

ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 459.61 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-(6-tert-butyl-4-fluoro-7,7a-dihydro-1aH-oxireno[2,3-b]quinolin-2-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 143859638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).