[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C21H21N3O6 — CID 9169640

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1
InChIInChI=1S/C21H21N3O6/c1-13-3-4-14(2)18(9-13)22-19(25)12-30-21(27)15-10-20(26)23(11-15)16-5-7-17(8-6-16)24(28)29/h3-9,15H,10-12H2,1-2H3,(H,22,25)/t15-/m1/s1
InChIKeyAFPOUSMVZDDHBM-OAHLLOKOSA-N
MW411.41 g/mol
LogP2.75
Rot. Bonds6

About [2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9169640) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9169640
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1
InChIInChI=1S/C21H21N3O6/c1-13-3-4-14(2)18(9-13)22-19(25)12-30-21(27)15-10-20(26)23(11-15)16-5-7-17(8-6-16)24(28)29/h3-9,15H,10-12H2,1-2H3,(H,22,25)/t15-/m1/s1
InChIKeyAFPOUSMVZDDHBM-OAHLLOKOSA-N
XLogP2.75
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(2-nitroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871411
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126133656
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410884
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802
[2-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344
[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9067802
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171760
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411401
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124578845
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524384

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9169640) is [2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AFPOUSMVZDDHBM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-13-3-4-14(2)18(9-13)22-19(25)12-30-21(27)15-10-20(26)23(11-15)16-5-7-17(8-6-16)24(28)29/h3-9,15H,10-12H2,1-2H3,(H,22,25)/t15-/m1/s1.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9169640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).