[2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate

C20H19N3O6 — CID 7303356

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate
SMILESO=C(COC(=O)CN1C[C@@H](c2ccccc2)CC1=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6/c24-18(21-16-8-4-5-9-17(16)23(27)28)13-29-20(26)12-22-11-15(10-19(22)25)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,21,24)/t15-/m0/s1
InChIKeyTZNMTLUUZYDORY-HNNXBMFYSA-N
MW397.39 g/mol
LogP2.09
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate

[2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate (PubChem CID 7303356) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate
PubChem CID7303356
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate
SMILESO=C(COC(=O)CN1C[C@@H](c2ccccc2)CC1=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19N3O6/c24-18(21-16-8-4-5-9-17(16)23(27)28)13-29-20(26)12-22-11-15(10-19(22)25)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,21,24)/t15-/m0/s1
InChIKeyTZNMTLUUZYDORY-HNNXBMFYSA-N
XLogP2.09
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.09
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-(2-nitroanilino)-2-oxoethyl] (3S)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 7898741
N-(2-methylphenyl)-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 851505
N-(2-ethylphenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 4198758
[2-(2-nitroanilino)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871411
N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 5079637
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352746
2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 781884
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 8525065
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (3R)-1-benzyl-5-oxopyrrolidine-3-carboxylate
CID 40842332
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228228
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8920193
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 40669347

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate (CID 7303356) is [2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate is O=C(COC(=O)CN1C[C@@H](c2ccccc2)CC1=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate?
The InChIKey is TZNMTLUUZYDORY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3O6/c24-18(21-16-8-4-5-9-17(16)23(27)28)13-29-20(26)12-22-11-15(10-19(22)25)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,21,24)/t15-/m0/s1.
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate?
[2-(2-nitroanilino)-2-oxoethyl] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate has a molecular weight of 397.39 g/mol, XLogP of 2.09, 7 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] 2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetate is sourced from PubChem (CID 7303356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).