ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

C23H27FN2O4 — CID 7616525

About ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 7616525) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
• PubChem CID: 7616525
• Molecular Formula: C23H27FN2O4
• Molecular Weight: 414.48 g/mol
• Exact Mass: 414.20
• IUPAC Name: ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
• SMILES: CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2C[C@H](C)C[C@@H](C)C2)c1-c1ccccc1F
• InChI: InChI=1S/C23H27FN2O4/c1-5-30-23(29)18-15(4)25-20(19(18)16-8-6-7-9-17(16)24)21(27)22(28)26-11-13(2)10-14(3)12-26/h6-9,13-14,25H,5,10-12H2,1-4H3/t13-,14-/m1/s1
• InChIKey: PIVLFWPBMAOAQB-ZIAGYGMSSA-N
• XLogP: 3.99
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.48
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?

The IUPAC name of ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 7616525) is ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(=O)N2C[C@H](C)C[C@@H](C)C2)c1-c1ccccc1F.

What is the InChIKey of ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?

The InChIKey is PIVLFWPBMAOAQB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-5-30-23(29)18-15(4)25-20(19(18)16-8-6-7-9-17(16)24)21(27)22(28)26-11-13(2)10-14(3)12-26/h6-9,13-14,25H,5,10-12H2,1-4H3/t13-,14-/m1/s1.

What are the key properties of ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate?

ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoacetyl]-4-(2-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7616525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).