[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

C27H25N3O7 — CID 124578845

About [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 124578845) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
• PubChem CID: 124578845
• Molecular Formula: C27H25N3O7
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.17
• IUPAC Name: [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
• SMILES: Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(C)c([N+](=O)[O-])c4)CC3=O)cc2)cc1
• InChI: InChI=1S/C27H25N3O7/c1-17-3-9-22(10-4-17)37-23-11-7-21(8-12-23)29-15-19(13-26(29)32)27(33)36-16-25(31)28-20-6-5-18(2)24(14-20)30(34)35/h3-12,14,19H,13,15-16H2,1-2H3,(H,28,31)/t19-/m1/s1
• InChIKey: ZPXYQBNTDZJPJI-LJQANCHMSA-N
• XLogP: 4.54
• TPSA: 128.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?

The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 124578845) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?

The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(Oc2ccc(N3C[C@H](C(=O)OCC(=O)Nc4ccc(C)c([N+](=O)[O-])c4)CC3=O)cc2)cc1.

What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?

The InChIKey is ZPXYQBNTDZJPJI-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-17-3-9-22(10-4-17)37-23-11-7-21(8-12-23)29-15-19(13-26(29)32)27(33)36-16-25(31)28-20-6-5-18(2)24(14-20)30(34)35/h3-12,14,19H,13,15-16H2,1-2H3,(H,28,31)/t19-/m1/s1.

What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 503.51 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 124578845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).