[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C21H21N3O7 — CID 124579936

IUPAC[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1
InChIInChI=1S/C21H21N3O7/c1-13-5-3-4-6-17(13)23-11-14(9-20(23)26)21(27)31-12-19(25)22-16-10-15(30-2)7-8-18(16)24(28)29/h3-8,10,14H,9,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyAMKZIXCRWMAKNE-AWEZNQCLSA-N
MW427.41 g/mol
LogP2.45
Rot. Bonds7

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

[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 124579936) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID124579936
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1
InChIInChI=1S/C21H21N3O7/c1-13-5-3-4-6-17(13)23-11-14(9-20(23)26)21(27)31-12-19(25)22-16-10-15(30-2)7-8-18(16)24(28)29/h3-8,10,14H,9,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1
InChIKeyAMKZIXCRWMAKNE-AWEZNQCLSA-N
XLogP2.45
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methoxyanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126152620
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-[(2-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579897
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126133656
[2-(2,5-dimethoxyanilino)-2-oxoethyl] (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1410943
[2-(2-nitroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871411
[2-(2-methylanilino)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466529
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40842332
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46793958
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-[(2,4-dichlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579234
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004086
[2-(3-acetylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171068
[2-(3-chloro-4-methylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126143636

Frequently Asked Questions

What is the IUPAC name of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 124579936) is [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)[C@H]2CC(=O)N(c3ccccc3C)C2)c1.
What is the InChIKey of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is AMKZIXCRWMAKNE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-13-5-3-4-6-17(13)23-11-14(9-20(23)26)21(27)31-12-19(25)22-16-10-15(30-2)7-8-18(16)24(28)29/h3-8,10,14H,9,11-12H2,1-2H3,(H,22,25)/t14-/m0/s1.
What are the key properties of [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124579936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).