tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C27H36BNO5 — CID 101457178

About tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 101457178) has the molecular formula C27H36BNO5 and a molecular weight of 465.40 g/mol. Its IUPAC name is tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• PubChem CID: 101457178
• Molecular Formula: C27H36BNO5
• Molecular Weight: 465.40 g/mol
• Exact Mass: 465.27
• IUPAC Name: tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1/C=C(\O)CCc1ccccc1
• InChI: InChI=1S/C27H36BNO5/c1-25(2,3)32-24(31)29-23-16-14-21(28-33-26(4,5)27(6,7)34-28)17-20(23)18-22(30)15-13-19-11-9-8-10-12-19/h8-12,14,16-18,30H,13,15H2,1-7H3,(H,29,31)/b22-18-
• InChIKey: WYYFFZOYQKQLDN-PYCFMQQDSA-N
• XLogP: 5.86
• TPSA: 77.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.40
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 101457178) is tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1/C=C(\O)CCc1ccccc1.

What is the InChIKey of tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

The InChIKey is WYYFFZOYQKQLDN-PYCFMQQDSA-N. The full InChI is InChI=1S/C27H36BNO5/c1-25(2,3)32-24(31)29-23-16-14-21(28-33-26(4,5)27(6,7)34-28)17-20(23)18-22(30)15-13-19-11-9-8-10-12-19/h8-12,14,16-18,30H,13,15H2,1-7H3,(H,29,31)/b22-18-.

What are the key properties of tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?

tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 465.40 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[(Z)-2-hydroxy-4-phenylbut-1-enyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 101457178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).