[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate

C21H21N3O7 — CID 40842332

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O7/c1-30-16-7-8-17(18(10-16)24(28)29)22-19(25)13-31-21(27)15-9-20(26)23(12-15)11-14-5-3-2-4-6-14/h2-8,10,15H,9,11-13H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyVJFGKABZBOKIHO-OAHLLOKOSA-N
MW427.41 g/mol
LogP2.13
Rot. Bonds8

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 40842332) has the molecular formula C21H21N3O7 and a molecular weight of 427.41 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID40842332
Molecular FormulaC21H21N3O7
Molecular Weight427.41 g/mol
Exact Mass427.14
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O7/c1-30-16-7-8-17(18(10-16)24(28)29)22-19(25)13-31-21(27)15-9-20(26)23(12-15)11-14-5-3-2-4-6-14/h2-8,10,15H,9,11-13H2,1H3,(H,22,25)/t15-/m1/s1
InChIKeyVJFGKABZBOKIHO-OAHLLOKOSA-N
XLogP2.13
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.13
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-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46793958
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3404545
[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898741
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5223111
[2-(2-methoxycarbonylanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 1180424
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 23882993
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 5191970
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 3507557
[2-(5-methoxy-2-nitroanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579936
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 7281674
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 9067828
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 27540072

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 40842332) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate is COc1ccc(NC(=O)COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is VJFGKABZBOKIHO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N3O7/c1-30-16-7-8-17(18(10-16)24(28)29)22-19(25)13-31-21(27)15-9-20(26)23(12-15)11-14-5-3-2-4-6-14/h2-8,10,15H,9,11-13H2,1H3,(H,22,25)/t15-/m1/s1.
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 427.41 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 40842332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).