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

C₂₄H₂₅N₃O₈ — CID 67470166

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

(1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid (PubChem CID 67470166) has the molecular formula C₂₄H₂₅N₃O₈ and a molecular weight of 483.48 g/mol. Its IUPAC name is (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid
• PubChem CID: 67470166
• Molecular Formula: C₂₄H₂₅N₃O₈
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.16
• IUPAC Name: (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid
• SMILES: CCc1cccc2c1C(=O)N(C)[C@]2(COC(=O)Cc1ccc([N+](=O)[O-])c(C(=O)N(C)C)c1)C(=O)O
• InChI: InChI=1S/C24H25N3O8/c1-5-15-7-6-8-17-20(15)22(30)26(4)24(17,23(31)32)13-35-19(28)12-14-9-10-18(27(33)34)16(11-14)21(29)25(2)3/h6-11H,5,12-13H2,1-4H3,(H,31,32)/t24-/m0/s1
• InChIKey: ATCWFWUGFPYTSZ-DEOSSOPVSA-N
• XLogP: 2.01
• TPSA: 147.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	2.01
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]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid?

The IUPAC name of (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid (CID 67470166) is (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid.

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

The canonical SMILES for (1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid is CCc1cccc2c1C(=O)N(C)[C@]2(COC(=O)Cc1ccc([N+](=O)[O-])c(C(=O)N(C)C)c1)C(=O)O.

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

The InChIKey is ATCWFWUGFPYTSZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-5-15-7-6-8-17-20(15)22(30)26(4)24(17,23(31)32)13-35-19(28)12-14-9-10-18(27(33)34)16(11-14)21(29)25(2)3/h6-11H,5,12-13H2,1-4H3,(H,31,32)/t24-/m0/s1.

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

(1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid has a molecular weight of 483.48 g/mol, XLogP of 2.01, 8 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]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid is sourced from PubChem (CID 67470166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67470166 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.