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

C22H21N3O8 — CID 89438977

IUPAC(1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
SMILESCN(C)C(=O)c1cc(CC(=O)OC[C@@]2(C(=O)O)c3ccccc3C(=O)N2C)ccc1[N+](=O)[O-]
InChIInChI=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
InChIKeyFZDKAYSBVZPBFZ-QFIPXVFZSA-N
MW455.42 g/mol
LogP1.45
Rot. Bonds7

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 CID89438977
Molecular FormulaC22H21N3O8
Molecular Weight455.42 g/mol
Exact Mass455.13
IUPAC Name(1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
SMILESCN(C)C(=O)c1cc(CC(=O)OC[C@@]2(C(=O)O)c3ccccc3C(=O)N2C)ccc1[N+](=O)[O-]
InChIInChI=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
InChIKeyFZDKAYSBVZPBFZ-QFIPXVFZSA-N
XLogP1.45
TPSA147.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).