benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate

C27H34BNO7S — CID 140770184

About benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate

benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate (PubChem CID 140770184) has the molecular formula C27H34BNO7S and a molecular weight of 527.45 g/mol. Its IUPAC name is benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

Molecular Properties

• Compound Name: benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
• PubChem CID: 140770184
• Molecular Formula: C27H34BNO7S
• Molecular Weight: 527.45 g/mol
• Exact Mass: 527.21
• IUPAC Name: benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate
• SMILES: CC1(C)OB(c2ccc(C3=NO[C@@H](C[C@](C)(C(=O)OCc4ccccc4)S(C)(=O)=O)C3)cc2)OC1(C)C
• InChI: InChI=1S/C27H34BNO7S/c1-25(2)26(3,4)36-28(35-25)21-14-12-20(13-15-21)23-16-22(34-29-23)17-27(5,37(6,31)32)24(30)33-18-19-10-8-7-9-11-19/h7-15,22H,16-18H2,1-6H3/t22-,27-/m1/s1
• InChIKey: HJDIVZZWLLFNPQ-AJTFRIOCSA-N
• XLogP: 3.42
• TPSA: 100.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.45
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate?

The IUPAC name of benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate (CID 140770184) is benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate.

What is the SMILES notation for benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate?

The canonical SMILES for benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate is CC1(C)OB(c2ccc(C3=NO[C@@H](C[C@](C)(C(=O)OCc4ccccc4)S(C)(=O)=O)C3)cc2)OC1(C)C.

What is the InChIKey of benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate?

The InChIKey is HJDIVZZWLLFNPQ-AJTFRIOCSA-N. The full InChI is InChI=1S/C27H34BNO7S/c1-25(2)26(3,4)36-28(35-25)21-14-12-20(13-15-21)23-16-22(34-29-23)17-27(5,37(6,31)32)24(30)33-18-19-10-8-7-9-11-19/h7-15,22H,16-18H2,1-6H3/t22-,27-/m1/s1.

What are the key properties of benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate?

benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate has a molecular weight of 527.45 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-methyl-2-methylsulfonyl-3-[(5R)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 140770184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).