ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate

C60H81F3N12O9 — CID 162194377

About ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate

ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate (PubChem CID 162194377) has the molecular formula C60H81F3N12O9 and a molecular weight of 1171.38 g/mol. Its IUPAC name is ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
• PubChem CID: 162194377
• Molecular Formula: C60H81F3N12O9
• Molecular Weight: 1171.38 g/mol
• Exact Mass: 1170.62
• IUPAC Name: ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(C)(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1.CCOC(=O)N1CCC(C)(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1.CCOC(=O)N1CCC(C)(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1
• InChI: InChI=1S/3C20H27FN4O3/c3*1-3-28-19(27)23-11-8-20(2,13-23)24-9-6-15(7-10-24)25-17-12-14(21)4-5-16(17)22-18(25)26/h3*4-5,12,15H,3,6-11,13H2,1-2H3,(H,22,26)
• InChIKey: ZQSZQOJZCUOAOL-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 211.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.38
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?

The IUPAC name of ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate (CID 162194377) is ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?

The canonical SMILES for ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate is CCOC(=O)N1CCC(C)(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1.CCOC(=O)N1CCC(C)(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1.CCOC(=O)N1CCC(C)(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1.

What is the InChIKey of ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?

The InChIKey is ZQSZQOJZCUOAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H27FN4O3/c3*1-3-28-19(27)23-11-8-20(2,13-23)24-9-6-15(7-10-24)25-17-12-14(21)4-5-16(17)22-18(25)26/h3*4-5,12,15H,3,6-11,13H2,1-2H3,(H,22,26).

What are the key properties of ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate?

ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate has a molecular weight of 1171.38 g/mol, XLogP of 8.18, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-(6-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 162194377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).