[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H21N3O6 — CID 8524384

IUPAC[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cccc3[N+](=O)[O-])CC2=O)cc1
InChIInChI=1S/C21H21N3O6/c1-13-6-8-16(9-7-13)23-11-15(10-19(23)26)21(27)30-12-18(25)22-20-14(2)4-3-5-17(20)24(28)29/h3-9,15H,10-12H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyRNAKEBDDQQMNTP-HNNXBMFYSA-N
MW411.41 g/mol
LogP2.75
Rot. Bonds6

About [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8524384) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8524384
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cccc3[N+](=O)[O-])CC2=O)cc1
InChIInChI=1S/C21H21N3O6/c1-13-6-8-16(9-7-13)23-11-15(10-19(23)26)21(27)30-12-18(25)22-20-14(2)4-3-5-17(20)24(28)29/h3-9,15H,10-12H2,1-2H3,(H,22,25)/t15-/m0/s1
InChIKeyRNAKEBDDQQMNTP-HNNXBMFYSA-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-nitroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871411
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23903600
[2-(2,6-dichloroanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4803092
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871546
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124578845
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124585439
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-5-oxo-1-(4-propoxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 124580178
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7323644
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1079943
[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169640
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 4858273
[2-(3,4-dimethylanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871344

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8524384) is [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@@H](C(=O)OCC(=O)Nc3c(C)cccc3[N+](=O)[O-])CC2=O)cc1.
What is the InChIKey of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is RNAKEBDDQQMNTP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-13-6-8-16(9-7-13)23-11-15(10-19(23)26)21(27)30-12-18(25)22-20-14(2)4-3-5-17(20)24(28)29/h3-9,15H,10-12H2,1-2H3,(H,22,25)/t15-/m0/s1.
What are the key properties of [2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-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-methyl-6-nitroanilino)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8524384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).