[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C17H18F2N2O6 — CID 11915451

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H]1CC(=O)[C@@H](CC(=O)OCC(=O)Nc2ccc(F)cc2F)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H18F2N2O6/c1-9-4-15(22)11(12(9)7-21(25)26)6-17(24)27-8-16(23)20-14-3-2-10(18)5-13(14)19/h2-3,5,9,11-12H,4,6-8H2,1H3,(H,20,23)/t9-,11-,12+/m0/s1
InChIKeyZLEZECMXWUNZOI-ZMLRMANQSA-N
MW384.34 g/mol
LogP1.95
Rot. Bonds7

About [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11915451) has the molecular formula C17H18F2N2O6 and a molecular weight of 384.34 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11915451
Molecular FormulaC17H18F2N2O6
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H]1CC(=O)[C@@H](CC(=O)OCC(=O)Nc2ccc(F)cc2F)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H18F2N2O6/c1-9-4-15(22)11(12(9)7-21(25)26)6-17(24)27-8-16(23)20-14-3-2-10(18)5-13(14)19/h2-3,5,9,11-12H,4,6-8H2,1H3,(H,20,23)/t9-,11-,12+/m0/s1
InChIKeyZLEZECMXWUNZOI-ZMLRMANQSA-N
XLogP1.95
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.34
LogP ≤ 51.95
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-(2,4-dichloroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915536
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774090
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915467
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915470
[2-(2-chloroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915435
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11909273
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915375
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915528
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915582
[2-[[(1S)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11923774
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3691417
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11923750

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11915451) is [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is C[C@H]1CC(=O)[C@@H](CC(=O)OCC(=O)Nc2ccc(F)cc2F)[C@@H]1C[N+](=O)[O-].
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is ZLEZECMXWUNZOI-ZMLRMANQSA-N. The full InChI is InChI=1S/C17H18F2N2O6/c1-9-4-15(22)11(12(9)7-21(25)26)6-17(24)27-8-16(23)20-14-3-2-10(18)5-13(14)19/h2-3,5,9,11-12H,4,6-8H2,1H3,(H,20,23)/t9-,11-,12+/m0/s1.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 384.34 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11915451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).