N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide

C29H42BNO4Si — CID 154134299

About N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide

N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide (PubChem CID 154134299) has the molecular formula C29H42BNO4Si and a molecular weight of 507.56 g/mol. Its IUPAC name is N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide.

Molecular Properties

• Compound Name: N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide
• PubChem CID: 154134299
• Molecular Formula: C29H42BNO4Si
• Molecular Weight: 507.56 g/mol
• Exact Mass: 507.30
• IUPAC Name: N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide
• SMILES: CC(C)(C)[SiH2]OC(C)(C)c1c(NC(=O)c2ccc(C3CC3)cc2)cccc1B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C29H42BNO4Si/c1-26(2,3)36-35-27(4,5)24-22(30-33-28(6,7)29(8,9)34-30)11-10-12-23(24)31-25(32)21-17-15-20(16-18-21)19-13-14-19/h10-12,15-19H,13-14,36H2,1-9H3,(H,31,32)
• InChIKey: JTJYYMJNJDKTPE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.56
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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 N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide?

The IUPAC name of N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide (CID 154134299) is N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide.

What is the SMILES notation for N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide?

The canonical SMILES for N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide is CC(C)(C)[SiH2]OC(C)(C)c1c(NC(=O)c2ccc(C3CC3)cc2)cccc1B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide?

The InChIKey is JTJYYMJNJDKTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42BNO4Si/c1-26(2,3)36-35-27(4,5)24-22(30-33-28(6,7)29(8,9)34-30)11-10-12-23(24)31-25(32)21-17-15-20(16-18-21)19-13-14-19/h10-12,15-19H,13-14,36H2,1-9H3,(H,31,32).

What are the key properties of N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide?

N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide has a molecular weight of 507.56 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-tert-butylsilyloxypropan-2-yl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-cyclopropylbenzamide is sourced from PubChem (CID 154134299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).