tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate

C33H47BN2O5 — CID 68796604

About tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate (PubChem CID 68796604) has the molecular formula C33H47BN2O5 and a molecular weight of 562.56 g/mol. Its IUPAC name is tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate
• PubChem CID: 68796604
• Molecular Formula: C33H47BN2O5
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.36
• IUPAC Name: tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate
• SMILES: Cc1ccc(NC(=O)CCCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C33H47BN2O5/c1-23-12-17-27(22-28(23)25-18-20-36(21-19-25)30(38)39-31(2,3)4)35-29(37)11-9-10-24-13-15-26(16-14-24)34-40-32(5,6)33(7,8)41-34/h12-17,22,25H,9-11,18-21H2,1-8H3,(H,35,37)
• InChIKey: UUUAXKOCOJWZLJ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate (CID 68796604) is tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate is Cc1ccc(NC(=O)CCCc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C1CCN(C(=O)OC(C)(C)C)CC1.

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

The InChIKey is UUUAXKOCOJWZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47BN2O5/c1-23-12-17-27(22-28(23)25-18-20-36(21-19-25)30(38)39-31(2,3)4)35-29(37)11-9-10-24-13-15-26(16-14-24)34-40-32(5,6)33(7,8)41-34/h12-17,22,25H,9-11,18-21H2,1-8H3,(H,35,37).

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

tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate has a molecular weight of 562.56 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-methyl-5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoylamino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 68796604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).