[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C17H18F2N2O6 — CID 11915467

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@@H]1CC(=O)[C@H](CC(=O)OCC(=O)Nc2c(F)cccc2F)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H18F2N2O6/c1-9-5-14(22)10(11(9)7-21(25)26)6-16(24)27-8-15(23)20-17-12(18)3-2-4-13(17)19/h2-4,9-11H,5-8H2,1H3,(H,20,23)/t9-,10-,11-/m1/s1
InChIKeyUNHLVVULJOWXJY-GMTAPVOTSA-N
MW384.34 g/mol
LogP1.95
Rot. Bonds7

About [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11915467) has the molecular formula C17H18F2N2O6 and a molecular weight of 384.34 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11915467
Molecular FormulaC17H18F2N2O6
Molecular Weight384.34 g/mol
Exact Mass384.11
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@@H]1CC(=O)[C@H](CC(=O)OCC(=O)Nc2c(F)cccc2F)[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C17H18F2N2O6/c1-9-5-14(22)10(11(9)7-21(25)26)6-16(24)27-8-15(23)20-17-12(18)3-2-4-13(17)19/h2-4,9-11H,5-8H2,1H3,(H,20,23)/t9-,10-,11-/m1/s1
InChIKeyUNHLVVULJOWXJY-GMTAPVOTSA-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-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915470
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915451
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11935181
[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-(2,4-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-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773965
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915528
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11924319
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(1R,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915472
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915375

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11915467) is [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is C[C@@H]1CC(=O)[C@H](CC(=O)OCC(=O)Nc2c(F)cccc2F)[C@@H]1C[N+](=O)[O-].
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is UNHLVVULJOWXJY-GMTAPVOTSA-N. The full InChI is InChI=1S/C17H18F2N2O6/c1-9-5-14(22)10(11(9)7-21(25)26)6-16(24)27-8-15(23)20-17-12(18)3-2-4-13(17)19/h2-4,9-11H,5-8H2,1H3,(H,20,23)/t9-,10-,11-/m1/s1.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-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-(2,6-difluoroanilino)-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11915467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).