(4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C17H16Br2N2O6S — CID 54149905

About (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

(4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 54149905) has the molecular formula C17H16Br2N2O6S and a molecular weight of 536.20 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
• PubChem CID: 54149905
• Molecular Formula: C17H16Br2N2O6S
• Molecular Weight: 536.20 g/mol
• Exact Mass: 533.91
• IUPAC Name: (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
• SMILES: C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(Br)(Br)[C@H]1SC(C)=O
• InChI: InChI=1S/C17H16Br2N2O6S/c1-9(2)13(20-15(24)17(18,19)16(20)28-10(3)22)14(23)27-8-11-4-6-12(7-5-11)21(25)26/h4-7,13,16H,1,8H2,2-3H3/t13?,16-/m1/s1
• InChIKey: OHAHLVUOSPQYHN-FQNRMIAFSA-N
• XLogP: 3.52
• TPSA: 106.82 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.20
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The IUPAC name of (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 54149905) is (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(Br)(Br)[C@H]1SC(C)=O.

What is the InChIKey of (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

The InChIKey is OHAHLVUOSPQYHN-FQNRMIAFSA-N. The full InChI is InChI=1S/C17H16Br2N2O6S/c1-9(2)13(20-15(24)17(18,19)16(20)28-10(3)22)14(23)27-8-11-4-6-12(7-5-11)21(25)26/h4-7,13,16H,1,8H2,2-3H3/t13?,16-/m1/s1.

What are the key properties of (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?

(4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 536.20 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 54149905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).