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

C24H25N3O8 — CID 77297910

IUPACethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(COC(=O)Cc2ccc([N+](=O)[O-])c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C24H25N3O8/c1-5-34-23(31)24(18-9-7-6-8-16(18)22(30)26(24)4)14-35-20(28)13-15-10-11-19(27(32)33)17(12-15)21(29)25(2)3/h6-12H,5,13-14H2,1-4H3
InChIKeyMGSAJOPTJNIHCU-UHFFFAOYSA-N
MW483.48 g/mol
LogP1.93
Rot. Bonds8

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

ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (PubChem CID 77297910) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
PubChem CID77297910
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Nameethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
SMILESCCOC(=O)C1(COC(=O)Cc2ccc([N+](=O)[O-])c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C
InChIInChI=1S/C24H25N3O8/c1-5-34-23(31)24(18-9-7-6-8-16(18)22(30)26(24)4)14-35-20(28)13-15-10-11-19(27(32)33)17(12-15)21(29)25(2)3/h6-12H,5,13-14H2,1-4H3
InChIKeyMGSAJOPTJNIHCU-UHFFFAOYSA-N
XLogP1.93
TPSA136.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

[1-(3,4-Dimethylphenyl)-1-oxopropan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 16339727
Diethyl 2-(3-phthalimidomethyl-6-nitrophenyl)ethylmalonate
CID 19698363
Diethyl 2-nitro-5-phthalimidomethylphenylmalonate
CID 53942467
Diethyl 3-phthalimidomethyl-6-nitrobenzylmalonate
CID 54529045
ethyl 4-(2-methyl-7-nitro-1-oxo-2,3-dihydro-1H-isoindol-4-yl)cyclohex-3-ene-1-carboxylate
CID 67253669
Ethyl (1R)-1-({2-[4-Amino-3-(dimethylcarbamoyl)phenyl]acetoxy}methyl)-2-methyl-3-oxoisoindoline-1-carboxylate
CID 67470121
(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 67470122
Ethyl (1R)-1-({2-[3-(Dimethylcarbamoyl)-4-nitrophenyl]acetoxy}methyl)-2-methyl-3-oxoisoindoline-1-carboxylate
CID 67470165
(1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 67470166
Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
CID 77297901
(1R)-1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 89438977
(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 89439217

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The IUPAC name of ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate (CID 77297910) is ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate.
What is the SMILES notation for ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The canonical SMILES for ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is CCOC(=O)C1(COC(=O)Cc2ccc([N+](=O)[O-])c(C(=O)N(C)C)c2)c2ccccc2C(=O)N1C.
What is the InChIKey of ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
The InChIKey is MGSAJOPTJNIHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-5-34-23(31)24(18-9-7-6-8-16(18)22(30)26(24)4)14-35-20(28)13-15-10-11-19(27(32)33)17(12-15)21(29)25(2)3/h6-12H,5,13-14H2,1-4H3.
What are the key properties of ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate?
ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate has a molecular weight of 483.48 g/mol, XLogP of 1.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate is sourced from PubChem (CID 77297910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).