potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane

C48H48BClF3KN4O8 — CID 158278761

About potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane

potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (PubChem CID 158278761) has the molecular formula C48H48BClF3KN4O8 and a molecular weight of 951.29 g/mol. Its IUPAC name is potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

Molecular Properties

• Compound Name: potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• PubChem CID: 158278761
• Molecular Formula: C48H48BClF3KN4O8
• Molecular Weight: 951.29 g/mol
• Exact Mass: 950.28
• IUPAC Name: potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane
• SMILES: CCOC(=O)c1cc2c(c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)n1)CCC2.CCOC(=O)c1cc2c(c(Cl)n1)CCC2.CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.FB(F)F.[K+]
• InChI: InChI=1S/C24H24N2O4.C13H12NO2.C11H12ClNO2.BF3.K/c1-3-30-22(27)20-15-17-7-5-9-19(17)21(25-20)18-8-4-6-16(14-18)10-11-24(29)12-13-26(2)23(24)28;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-2-15-11(14)9-6-7-4-3-5-8(7)10(12)13-9;2-1(3)4;/h4,6,8,14-15,29H,3,5,7,9,12-13H2,1-2H3;2-3,5-6,16H,9-10H2,1H3;6H,2-5H2,1H3;;/q;-1;;;+1/t24-;13-;;;/m00.../s1
• InChIKey: PHPLWMUNRKMXOI-LHKGZOOPSA-N
• XLogP: 3.07
• TPSA: 159.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	951.29
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The IUPAC name of potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane (CID 158278761) is potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane.

What is the SMILES notation for potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The canonical SMILES for potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is CCOC(=O)c1cc2c(c(-c3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)n1)CCC2.CCOC(=O)c1cc2c(c(Cl)n1)CCC2.CN1CC[C@@](O)(C#Cc2c[c-]ccc2)C1=O.FB(F)F.[K+].

What is the InChIKey of potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

The InChIKey is PHPLWMUNRKMXOI-LHKGZOOPSA-N. The full InChI is InChI=1S/C24H24N2O4.C13H12NO2.C11H12ClNO2.BF3.K/c1-3-30-22(27)20-15-17-7-5-9-19(17)21(25-20)18-8-4-6-16(14-18)10-11-24(29)12-13-26(2)23(24)28;1-14-10-9-13(16,12(14)15)8-7-11-5-3-2-4-6-11;1-2-15-11(14)9-6-7-4-3-5-8(7)10(12)13-9;2-1(3)4;/h4,6,8,14-15,29H,3,5,7,9,12-13H2,1-2H3;2-3,5-6,16H,9-10H2,1H3;6H,2-5H2,1H3;;/q;-1;;;+1/t24-;13-;;;/m00.../s1.

What are the key properties of potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane?

potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane has a molecular weight of 951.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;ethyl 1-chloro-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-5H-cyclopenta[c]pyridine-3-carboxylate;(3R)-3-hydroxy-1-methyl-3-(2-phenylethynyl)pyrrolidin-2-one;trifluoroborane is sourced from PubChem (CID 158278761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).