[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C19H16ClN3O6 — CID 41110942

IUPAC[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)Nc1ccccc1Cl
InChIInChI=1S/C19H16ClN3O6/c20-15-6-1-2-7-16(15)21-17(24)11-29-19(26)12-8-18(25)22(10-12)13-4-3-5-14(9-13)23(27)28/h1-7,9,12H,8,10-11H2,(H,21,24)/t12-/m0/s1
InChIKeyUMRZGLFDKWFLEC-LBPRGKRZSA-N
MW417.81 g/mol
LogP2.78
Rot. Bonds6

About [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 41110942) has the molecular formula C19H16ClN3O6 and a molecular weight of 417.81 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID41110942
Molecular FormulaC19H16ClN3O6
Molecular Weight417.81 g/mol
Exact Mass417.07
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)Nc1ccccc1Cl
InChIInChI=1S/C19H16ClN3O6/c20-15-6-1-2-7-16(15)21-17(24)11-29-19(26)12-8-18(25)22(10-12)13-4-3-5-14(9-13)23(27)28/h1-7,9,12H,8,10-11H2,(H,21,24)/t12-/m0/s1
InChIKeyUMRZGLFDKWFLEC-LBPRGKRZSA-N
XLogP2.78
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.81
LogP ≤ 52.78
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'}

Analyze [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579615
[2-(2-ethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171775
[2-(2,3-dimethylanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9171760
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41110967
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411254
[2-(4-chlorophenyl)-2-oxoethyl] (3R)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004262
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557320
[2-(2-methoxyanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112621
methyl 1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate;thionyl dichloride
CID 162016145
[2-(2-chloroanilino)-2-oxoethyl] (3R)-1-(3-chloro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579383
[2-(2,5-dichloroanilino)-2-oxoethyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124579195
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 38112813

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 41110942) is [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1)Nc1ccccc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UMRZGLFDKWFLEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16ClN3O6/c20-15-6-1-2-7-16(15)21-17(24)11-29-19(26)12-8-18(25)22(10-12)13-4-3-5-14(9-13)23(27)28/h1-7,9,12H,8,10-11H2,(H,21,24)/t12-/m0/s1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
[2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 417.81 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl] (3S)-1-(3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 41110942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).