[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate

C18H18N2O5 — CID 7228228

IUPAC[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESC[C@H](CC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-13(14-7-3-2-4-8-14)11-18(22)25-12-17(21)19-15-9-5-6-10-16(15)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyLIDFVAAJIOGCDQ-CYBMUJFWSA-N
MW342.35 g/mol
LogP3.27
Rot. Bonds7

About [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate

[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate (PubChem CID 7228228) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
PubChem CID7228228
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
SMILESC[C@H](CC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H18N2O5/c1-13(14-7-3-2-4-8-14)11-18(22)25-12-17(21)19-15-9-5-6-10-16(15)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1
InChIKeyLIDFVAAJIOGCDQ-CYBMUJFWSA-N
XLogP3.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate 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-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7266186
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7266014
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266015
[2-(2-cyanoanilino)-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266075
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7266172
[2-oxo-2-[2-(phenylcarbamoyl)anilino]ethyl] (3S)-3-phenylbutanoate
CID 7265956
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265751
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7228166
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-3-phenylbutanoate
CID 7227757
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
CID 7352746
[2-(2-nitroanilino)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8920193

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate (CID 7228228) is [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate is C[C@H](CC(=O)OCC(=O)Nc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
The InChIKey is LIDFVAAJIOGCDQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-13(14-7-3-2-4-8-14)11-18(22)25-12-17(21)19-15-9-5-6-10-16(15)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m1/s1.
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate?
[2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate has a molecular weight of 342.35 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] (3R)-3-phenylbutanoate is sourced from PubChem (CID 7228228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).