[(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate

C20H16BrClFN3O9 — CID 140945607

About [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate

[(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate (PubChem CID 140945607) has the molecular formula C20H16BrClFN3O9 and a molecular weight of 576.72 g/mol. Its IUPAC name is [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate.

Molecular Properties

• Compound Name: [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate
• PubChem CID: 140945607
• Molecular Formula: C20H16BrClFN3O9
• Molecular Weight: 576.72 g/mol
• Exact Mass: 574.97
• IUPAC Name: [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate
• SMILES: CO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)[C@@H](Br)COC(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H16BrClFN3O9/c1-33-24-9-17(23)18(35-20(28)14-7-6-13(26(31)32)8-16(14)22)15(21)10-34-19(27)11-2-4-12(5-3-11)25(29)30/h2-9,15,17-18H,10H2,1H3/b24-9-/t15-,17+,18+/m0/s1
• InChIKey: YACKSMWAZSSBCJ-WWVGOUJFSA-N
• XLogP: 4.27
• TPSA: 160.47 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.72
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate?

The IUPAC name of [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate (CID 140945607) is [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate.

What is the SMILES notation for [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate?

The canonical SMILES for [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate is CO/N=C\[C@@H](F)[C@H](OC(=O)c1ccc([N+](=O)[O-])cc1Cl)[C@@H](Br)COC(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate?

The InChIKey is YACKSMWAZSSBCJ-WWVGOUJFSA-N. The full InChI is InChI=1S/C20H16BrClFN3O9/c1-33-24-9-17(23)18(35-20(28)14-7-6-13(26(31)32)8-16(14)22)15(21)10-34-19(27)11-2-4-12(5-3-11)25(29)30/h2-9,15,17-18H,10H2,1H3/b24-9-/t15-,17+,18+/m0/s1.

What are the key properties of [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate?

[(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate has a molecular weight of 576.72 g/mol, XLogP of 4.27, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1Z,2R,3S,4S)-4-bromo-2-fluoro-1-methoxyimino-5-(4-nitrobenzoyl)oxypentan-3-yl] 2-chloro-4-nitrobenzoate is sourced from PubChem (CID 140945607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).