[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C20H23N3O8 — CID 55324230

IUPAC[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C(C)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H23N3O8/c1-11(22-18(25)13-5-3-4-6-14(13)19(22)26)20(27)31-10-17(24)21-15-8-7-12(23(28)29)9-16(15)30-2/h7-9,11,13-14H,3-6,10H2,1-2H3,(H,21,24)
InChIKeyRQGBQNPPMHTVJH-UHFFFAOYSA-N
MW433.42 g/mol
LogP1.65
Rot. Bonds7

About [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55324230) has the molecular formula C20H23N3O8 and a molecular weight of 433.42 g/mol. Its IUPAC name is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55324230
Molecular FormulaC20H23N3O8
Molecular Weight433.42 g/mol
Exact Mass433.15
IUPAC Name[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C(C)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H23N3O8/c1-11(22-18(25)13-5-3-4-6-14(13)19(22)26)20(27)31-10-17(24)21-15-8-7-12(23(28)29)9-16(15)30-2/h7-9,11,13-14H,3-6,10H2,1-2H3,(H,21,24)
InChIKeyRQGBQNPPMHTVJH-UHFFFAOYSA-N
XLogP1.65
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846982
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 26058054
[2-(4-nitroanilino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846893
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (1R,5S)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 7187264
[2-(2-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 46610638
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 7571856
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(benzenesulfonamido)propanoate
CID 55326630
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782632
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324128
N-(2-methoxy-4-nitrophenyl)-3-(propan-2-ylamino)propanamide
CID 60716313
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572649
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926263

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55324230) is [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is COc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)C(C)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is RQGBQNPPMHTVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8/c1-11(22-18(25)13-5-3-4-6-14(13)19(22)26)20(27)31-10-17(24)21-15-8-7-12(23(28)29)9-16(15)30-2/h7-9,11,13-14H,3-6,10H2,1-2H3,(H,21,24).
What are the key properties of [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 433.42 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55324230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).