[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

C21H21N3O6 — CID 7898741

IUPAC[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6/c25-19(22-17-8-4-5-9-18(17)24(28)29)14-30-21(27)16-12-20(26)23(13-16)11-10-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,22,25)/t16-/m0/s1
InChIKeyOXSUXCSEHNDRGE-INIZCTEOSA-N
MW411.41 g/mol
LogP2.17
Rot. Bonds8

About [2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate

[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (PubChem CID 7898741) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
PubChem CID7898741
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
SMILESO=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H21N3O6/c25-19(22-17-8-4-5-9-18(17)24(28)29)14-30-21(27)16-12-20(26)23(13-16)11-10-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,22,25)/t16-/m0/s1
InChIKeyOXSUXCSEHNDRGE-INIZCTEOSA-N
XLogP2.17
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.17
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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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898524
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898688
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40842332
(2-amino-2-oxoethyl) (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898644
[2-oxo-2-(propan-2-ylamino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898522
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898498
[2-(4-acetylanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898719
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898516
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898662
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7873866
[2-(2-nitroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871411
[2-(benzylcarbamoylamino)-2-oxoethyl] (3R)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898505

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate (CID 7898741) is [2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is O=C(COC(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
The InChIKey is OXSUXCSEHNDRGE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O6/c25-19(22-17-8-4-5-9-18(17)24(28)29)14-30-21(27)16-12-20(26)23(13-16)11-10-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,22,25)/t16-/m0/s1.
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate?
[2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate has a molecular weight of 411.41 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 7898741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).