tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate

C46H54Cl4N6O8 — CID 159804818

About tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate

tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 159804818) has the molecular formula C46H54Cl4N6O8 and a molecular weight of 960.78 g/mol. Its IUPAC name is tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
• PubChem CID: 159804818
• Molecular Formula: C46H54Cl4N6O8
• Molecular Weight: 960.78 g/mol
• Exact Mass: 958.28
• IUPAC Name: tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cc2c(n1)CCC(N1CC[C@@H](Cc3c(Cl)cc(O)cc3Cl)C1=O)C2.CC(C)(C)OC(=O)n1ncc2c1CCC(N1CC[C@@H](Cc3c(Cl)cc(O)cc3Cl)C1=O)C2
• InChI: InChI=1S/2C23H27Cl2N3O4/c1-23(2,3)32-22(31)28-12-14-8-15(4-5-20(14)26-28)27-7-6-13(21(27)30)9-17-18(24)10-16(29)11-19(17)25;1-23(2,3)32-22(31)28-20-5-4-15(8-14(20)12-26-28)27-7-6-13(21(27)30)9-17-18(24)10-16(29)11-19(17)25/h2*10-13,15,29H,4-9H2,1-3H3/t2*13-,15?/m00/s1
• InChIKey: NKGHAPSZTQNFNT-USYLLJRQSA-N
• XLogP: 9.25
• TPSA: 169.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.78
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The IUPAC name of tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 159804818) is tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(C)OC(=O)n1cc2c(n1)CCC(N1CC[C@@H](Cc3c(Cl)cc(O)cc3Cl)C1=O)C2.CC(C)(C)OC(=O)n1ncc2c1CCC(N1CC[C@@H](Cc3c(Cl)cc(O)cc3Cl)C1=O)C2.

What is the InChIKey of tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The InChIKey is NKGHAPSZTQNFNT-USYLLJRQSA-N. The full InChI is InChI=1S/2C23H27Cl2N3O4/c1-23(2,3)32-22(31)28-12-14-8-15(4-5-20(14)26-28)27-7-6-13(21(27)30)9-17-18(24)10-16(29)11-19(17)25;1-23(2,3)32-22(31)28-20-5-4-15(8-14(20)12-26-28)27-7-6-13(21(27)30)9-17-18(24)10-16(29)11-19(17)25/h2*10-13,15,29H,4-9H2,1-3H3/t2*13-,15?/m00/s1.

What are the key properties of tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate?

tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 960.78 g/mol, XLogP of 9.25, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-1-carboxylate;tert-butyl 5-[(3R)-3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-2-oxopyrrolidin-1-yl]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 159804818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).