ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C22H20N4O8 — CID 4554369

IUPACethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(NC(=O)c3ccc([N+](=O)[O-])cc3)C(C)=O)C2=O)cc1
InChIInChI=1S/C22H20N4O8/c1-3-34-22(31)15-6-8-16(9-7-15)24-19(28)12-18(21(24)30)25(13(2)27)23-20(29)14-4-10-17(11-5-14)26(32)33/h4-11,18H,3,12H2,1-2H3,(H,23,29)
InChIKeyWGYRAOZIICTHPC-UHFFFAOYSA-N
MW468.42 g/mol
LogP1.60
Rot. Bonds6

About ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 4554369) has the molecular formula C22H20N4O8 and a molecular weight of 468.42 g/mol. Its IUPAC name is ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID4554369
Molecular FormulaC22H20N4O8
Molecular Weight468.42 g/mol
Exact Mass468.13
IUPAC Nameethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(NC(=O)c3ccc([N+](=O)[O-])cc3)C(C)=O)C2=O)cc1
InChIInChI=1S/C22H20N4O8/c1-3-34-22(31)15-6-8-16(9-7-15)24-19(28)12-18(21(24)30)25(13(2)27)23-20(29)14-4-10-17(11-5-14)26(32)33/h4-11,18H,3,12H2,1-2H3,(H,23,29)
InChIKeyWGYRAOZIICTHPC-UHFFFAOYSA-N
XLogP1.60
TPSA156.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 51.60
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

N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide
CID 4022087
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide
CID 3969845
N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 4558905
ethyl 4-[3-[benzyl-(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774627
(3S)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065781
(3R)-3-(diethylamino)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7065779
methyl 4-[3-[(4-fluorophenyl)methyl-(4-nitrobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916563
N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 5100494
ethyl 4-[3-[butanoyl(tert-butyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23998883
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclopropylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970720
ethyl 4-[3-[(4-chloro-3-nitrobenzoyl)-(2-methylbutan-2-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23860639
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 4554369) is ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(NC(=O)c3ccc([N+](=O)[O-])cc3)C(C)=O)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is WGYRAOZIICTHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O8/c1-3-34-22(31)15-6-8-16(9-7-15)24-19(28)12-18(21(24)30)25(13(2)27)23-20(29)14-4-10-17(11-5-14)26(32)33/h4-11,18H,3,12H2,1-2H3,(H,23,29).
What are the key properties of ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 468.42 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 4554369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).