benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C24H24BrNO6S — CID 54296571

About benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 54296571) has the molecular formula C24H24BrNO6S and a molecular weight of 534.43 g/mol. Its IUPAC name is benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 54296571
• Molecular Formula: C24H24BrNO6S
• Molecular Weight: 534.43 g/mol
• Exact Mass: 533.05
• IUPAC Name: benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)S[C@H]2N(C(=O)C2(Br)C(O)C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
• InChI: InChI=1S/C24H24BrNO6S/c1-23(2)17(19(28)31-13-15-9-5-3-6-10-15)26-21(30)24(25,22(26)33-23)18(27)20(29)32-14-16-11-7-4-8-12-16/h3-12,17-18,22,27H,13-14H2,1-2H3/t17-,18?,22+,24?/m0/s1
• InChIKey: SBEONIFANMQKQT-MVERMMEMSA-N
• XLogP: 3.03
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.43
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 54296571) is benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)S[C@H]2N(C(=O)C2(Br)C(O)C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is SBEONIFANMQKQT-MVERMMEMSA-N. The full InChI is InChI=1S/C24H24BrNO6S/c1-23(2)17(19(28)31-13-15-9-5-3-6-10-15)26-21(30)24(25,22(26)33-23)18(27)20(29)32-14-16-11-7-4-8-12-16/h3-12,17-18,22,27H,13-14H2,1-2H3/t17-,18?,22+,24?/m0/s1.

What are the key properties of benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 534.43 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-6-bromo-6-(1-hydroxy-2-oxo-2-phenylmethoxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 54296571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).