[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

C21H21N3O6 — CID 24979936

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6/c1-14(20(26)22-17-9-5-6-10-18(17)24(28)29)30-21(27)16-11-19(25)23(13-16)12-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,22,26)
InChIKeyJLKPTUHKOONACC-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.51
Rot. Bonds7

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 24979936) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
PubChem CID24979936
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate
SMILESCC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6/c1-14(20(26)22-17-9-5-6-10-18(17)24(28)29)30-21(27)16-11-19(25)23(13-16)12-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,22,26)
InChIKeyJLKPTUHKOONACC-UHFFFAOYSA-N
XLogP2.51
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate (CID 24979936) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is CC(OC(=O)C1CC(=O)N(Cc2ccccc2)C1)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JLKPTUHKOONACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-14(20(26)22-17-9-5-6-10-18(17)24(28)29)30-21(27)16-11-19(25)23(13-16)12-15-7-3-2-4-8-15/h2-10,14,16H,11-13H2,1H3,(H,22,26).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 1-benzyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 24979936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).