benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H25BrN2O6S — CID 88686102

About benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 88686102) has the molecular formula C23H25BrN2O6S and a molecular weight of 537.43 g/mol. Its IUPAC name is benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• PubChem CID: 88686102
• Molecular Formula: C23H25BrN2O6S
• Molecular Weight: 537.43 g/mol
• Exact Mass: 536.06
• IUPAC Name: benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
• SMILES: CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@](Br)(CNOCc3ccccc3)[C@H]2S1(=O)=O
• InChI: InChI=1S/C23H25BrN2O6S/c1-22(2)18(19(27)31-13-16-9-5-3-6-10-16)26-20(28)23(24,21(26)33(22,29)30)15-25-32-14-17-11-7-4-8-12-17/h3-12,18,21,25H,13-15H2,1-2H3/t18-,21+,23+/m0/s1
• InChIKey: MQLHBRKPIHRVKL-QTGUNEKASA-N
• XLogP: 2.33
• TPSA: 102.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.43
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The IUPAC name of benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 88686102) is benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

What is the SMILES notation for benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The canonical SMILES for benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@](Br)(CNOCc3ccccc3)[C@H]2S1(=O)=O.

What is the InChIKey of benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

The InChIKey is MQLHBRKPIHRVKL-QTGUNEKASA-N. The full InChI is InChI=1S/C23H25BrN2O6S/c1-22(2)18(19(27)31-13-16-9-5-3-6-10-16)26-20(28)23(24,21(26)33(22,29)30)15-25-32-14-17-11-7-4-8-12-17/h3-12,18,21,25H,13-15H2,1-2H3/t18-,21+,23+/m0/s1.

What are the key properties of benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?

benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 537.43 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R,6R)-6-bromo-3,3-dimethyl-4,4,7-trioxo-6-[(phenylmethoxyamino)methyl]-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 88686102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).