tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate

C34H48BNO4 — CID 159707939

About tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate

tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate (PubChem CID 159707939) has the molecular formula C34H48BNO4 and a molecular weight of 545.57 g/mol. Its IUPAC name is tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
• PubChem CID: 159707939
• Molecular Formula: C34H48BNO4
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.37
• IUPAC Name: tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate
• SMILES: Cc1c(CC2CCc3cccc(B4OC(C)(C)C(C)(C)O4)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C
• InChI: InChI=1S/C34H48BNO4/c1-22-23(2)28(24-17-19-36(20-18-24)31(37)38-32(3,4)5)16-15-26(22)21-27-14-13-25-11-10-12-29(30(25)27)35-39-33(6,7)34(8,9)40-35/h10-12,15-16,24,27H,13-14,17-21H2,1-9H3
• InChIKey: QEVMUZRTGDKEAV-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate (CID 159707939) is tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate is Cc1c(CC2CCc3cccc(B4OC(C)(C)C(C)(C)O4)c32)ccc(C2CCN(C(=O)OC(C)(C)C)CC2)c1C.

What is the InChIKey of tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate?

The InChIKey is QEVMUZRTGDKEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48BNO4/c1-22-23(2)28(24-17-19-36(20-18-24)31(37)38-32(3,4)5)16-15-26(22)21-27-14-13-25-11-10-12-29(30(25)27)35-39-33(6,7)34(8,9)40-35/h10-12,15-16,24,27H,13-14,17-21H2,1-9H3.

What are the key properties of tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate?

tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate has a molecular weight of 545.57 g/mol, XLogP of 6.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2,3-dimethyl-4-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]methyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 159707939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).