5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H25BrN2O8 — CID 10896675

About 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 10896675) has the molecular formula C22H25BrN2O8 and a molecular weight of 525.35 g/mol. Its IUPAC name is 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 10896675
• Molecular Formula: C22H25BrN2O8
• Molecular Weight: 525.35 g/mol
• Exact Mass: 524.08
• IUPAC Name: 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(CBr)NC(C)=C(C(=O)OCOC(=O)C(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C22H25BrN2O8/c1-12-16(20(27)32-11-33-21(28)22(2,3)4)17(13-7-6-8-14(9-13)25(29)30)18(19(26)31-5)15(10-23)24-12/h6-9,17,24H,10-11H2,1-5H3/t17-/m1/s1
• InChIKey: TWHBQGFIIJHTBS-QGZVFWFLSA-N
• XLogP: 3.47
• TPSA: 134.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.35
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 10896675) is 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CBr)NC(C)=C(C(=O)OCOC(=O)C(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is TWHBQGFIIJHTBS-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25BrN2O8/c1-12-16(20(27)32-11-33-21(28)22(2,3)4)17(13-7-6-8-14(9-13)25(29)30)18(19(26)31-5)15(10-23)24-12/h6-9,17,24H,10-11H2,1-5H3/t17-/m1/s1.

What are the key properties of 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 525.35 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-(2,2-dimethylpropanoyloxymethyl) 3-O-methyl (4R)-2-(bromomethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 10896675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).