tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C27H44BNO6 — CID 158099904

About tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 158099904) has the molecular formula C27H44BNO6 and a molecular weight of 489.46 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 158099904
• Molecular Formula: C27H44BNO6
• Molecular Weight: 489.46 g/mol
• Exact Mass: 489.33
• IUPAC Name: tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1cc(C[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)cc1C
• InChI: InChI=1S/C27H44BNO6/c1-17-14-20(21(15-18(17)2)28-34-26(10,11)27(12,13)35-28)16-19(3)29(22(30)32-24(4,5)6)23(31)33-25(7,8)9/h14-15,19H,16H2,1-13H3/t19-/m1/s1
• InChIKey: JOBYKCBUCQSLEG-LJQANCHMSA-N
• XLogP: 5.71
• TPSA: 74.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.46
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 158099904) is tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(C[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(B2OC(C)(C)C(C)(C)O2)cc1C.

What is the InChIKey of tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is JOBYKCBUCQSLEG-LJQANCHMSA-N. The full InChI is InChI=1S/C27H44BNO6/c1-17-14-20(21(15-18(17)2)28-34-26(10,11)27(12,13)35-28)16-19(3)29(22(30)32-24(4,5)6)23(31)33-25(7,8)9/h14-15,19H,16H2,1-13H3/t19-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 489.46 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[4,5-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 158099904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).