(1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid

C₂₂H₂₁N₃O₈ — CID 89438977

About (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid

(1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid (PubChem CID 89438977) has the molecular formula C₂₂H₂₁N₃O₈ and a molecular weight of 455.42 g/mol. Its IUPAC name is (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
• PubChem CID: 89438977
• Molecular Formula: C₂₂H₂₁N₃O₈
• Molecular Weight: 455.42 g/mol
• Exact Mass: 455.13
• IUPAC Name: (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
• SMILES: CN(C)C(=O)c1cc(CC(=O)OC[C@@]2(C(=O)O)c3ccccc3C(=O)N2C)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C22H21N3O8/c1-23(2)19(27)15-10-13(8-9-17(15)25(31)32)11-18(26)33-12-22(21(29)30)16-7-5-4-6-14(16)20(28)24(22)3/h4-10H,11-12H2,1-3H3,(H,29,30)/t22-/m0/s1
• InChIKey: FZDKAYSBVZPBFZ-QFIPXVFZSA-N
• XLogP: 1.45
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.42
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?

The IUPAC name of (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid (CID 89438977) is (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid is CN(C)C(=O)c1cc(CC(=O)OC[C@@]2(C(=O)O)c3ccccc3C(=O)N2C)ccc1[N+](=O)[O-].

What is the InChIKey of (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?

The InChIKey is FZDKAYSBVZPBFZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O8/c1-23(2)19(27)15-10-13(8-9-17(15)25(31)32)11-18(26)33-12-22(21(29)30)16-7-5-4-6-14(16)20(28)24(22)3/h4-10H,11-12H2,1-3H3,(H,29,30)/t22-/m0/s1.

What are the key properties of (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid?

(1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid has a molecular weight of 455.42 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid is sourced from PubChem (CID 89438977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 89438977 — identifiers, structure, computed properties (public domain)

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