(5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one

C28H38BNO5 — CID 143865782

About (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one

(5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one (PubChem CID 143865782) has the molecular formula C28H38BNO5 and a molecular weight of 479.43 g/mol. Its IUPAC name is (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one
• PubChem CID: 143865782
• Molecular Formula: C28H38BNO5
• Molecular Weight: 479.43 g/mol
• Exact Mass: 479.28
• IUPAC Name: (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one
• SMILES: CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1C[C@](Cc2ccccc2)(CC(C)(C)O)OC1=O
• InChI: InChI=1S/C28H38BNO5/c1-20(22-13-15-23(16-14-22)29-34-26(4,5)27(6,7)35-29)30-19-28(33-24(30)31,18-25(2,3)32)17-21-11-9-8-10-12-21/h8-16,20,32H,17-19H2,1-7H3/t20?,28-/m0/s1
• InChIKey: AJRZIXOIENANGE-GPIXMLASSA-N
• XLogP: 4.64
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.43
LogP ≤ 5	4.64
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 (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one (CID 143865782) is (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one is CC(c1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1C[C@](Cc2ccccc2)(CC(C)(C)O)OC1=O.

What is the InChIKey of (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one?

The InChIKey is AJRZIXOIENANGE-GPIXMLASSA-N. The full InChI is InChI=1S/C28H38BNO5/c1-20(22-13-15-23(16-14-22)29-34-26(4,5)27(6,7)35-29)30-19-28(33-24(30)31,18-25(2,3)32)17-21-11-9-8-10-12-21/h8-16,20,32H,17-19H2,1-7H3/t20?,28-/m0/s1.

What are the key properties of (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one?

(5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 479.43 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-benzyl-5-(2-hydroxy-2-methylpropyl)-3-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143865782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).