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

C19H24N2O6 — CID 7774090

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCc1ccc(NC(=O)COC(=O)C[C@@H]2C(=O)C[C@@H](C)[C@H]2C[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H24N2O6/c1-11-4-5-16(13(3)6-11)20-18(23)10-27-19(24)8-14-15(9-21(25)26)12(2)7-17(14)22/h4-6,12,14-15H,7-10H2,1-3H3,(H,20,23)/t12-,14+,15-/m1/s1
InChIKeyQZGHKLLOMOQGNZ-VHDGCEQUSA-N
MW376.41 g/mol
LogP2.29
Rot. Bonds7

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

[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 7774090) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID7774090
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCc1ccc(NC(=O)COC(=O)C[C@@H]2C(=O)C[C@@H](C)[C@H]2C[N+](=O)[O-])c(C)c1
InChIInChI=1S/C19H24N2O6/c1-11-4-5-16(13(3)6-11)20-18(23)10-27-19(24)8-14-15(9-21(25)26)12(2)7-17(14)22/h4-6,12,14-15H,7-10H2,1-3H3,(H,20,23)/t12-,14+,15-/m1/s1
InChIKeyQZGHKLLOMOQGNZ-VHDGCEQUSA-N
XLogP2.29
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.29
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'}

Analyze [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate 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-(2,4-difluoroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915451
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915536
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971320
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7773965
[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-(2,6-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-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915375
[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-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11923750
[2-(1-adamantylmethylamino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915293

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 7774090) is [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is Cc1ccc(NC(=O)COC(=O)C[C@@H]2C(=O)C[C@@H](C)[C@H]2C[N+](=O)[O-])c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is QZGHKLLOMOQGNZ-VHDGCEQUSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-11-4-5-16(13(3)6-11)20-18(23)10-27-19(24)8-14-15(9-21(25)26)12(2)7-17(14)22/h4-6,12,14-15H,7-10H2,1-3H3,(H,20,23)/t12-,14+,15-/m1/s1.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 376.41 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 7774090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).