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

C18H20F2N2O6 — CID 11935181

IUPAC[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H](OC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C[N+](=O)[O-])C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H20F2N2O6/c1-9-6-15(23)11(12(9)8-22(26)27)7-16(24)28-10(2)18(25)21-17-13(19)4-3-5-14(17)20/h3-5,9-12H,6-8H2,1-2H3,(H,21,25)/t9-,10+,11-,12-/m1/s1
InChIKeyNXFSQEDPTKAJHZ-WRWGMCAJSA-N
MW398.36 g/mol
LogP2.34
Rot. Bonds7

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

[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11935181) has the molecular formula C18H20F2N2O6 and a molecular weight of 398.36 g/mol. Its IUPAC name is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11935181
Molecular FormulaC18H20F2N2O6
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Name[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESC[C@H](OC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C[N+](=O)[O-])C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C18H20F2N2O6/c1-9-6-15(23)11(12(9)8-22(26)27)7-16(24)28-10(2)18(25)21-17-13(19)4-3-5-14(17)20/h3-5,9-12H,6-8H2,1-2H3,(H,21,25)/t9-,10+,11-,12-/m1/s1
InChIKeyNXFSQEDPTKAJHZ-WRWGMCAJSA-N
XLogP2.34
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 52.34
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-[(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
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915206
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11935152
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971427
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915311
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971317
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971320
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11925717
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915528
[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-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915582

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11935181) is [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is C[C@H](OC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C[N+](=O)[O-])C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is NXFSQEDPTKAJHZ-WRWGMCAJSA-N. The full InChI is InChI=1S/C18H20F2N2O6/c1-9-6-15(23)11(12(9)8-22(26)27)7-16(24)28-10(2)18(25)21-17-13(19)4-3-5-14(17)20/h3-5,9-12H,6-8H2,1-2H3,(H,21,25)/t9-,10+,11-,12-/m1/s1.
What are the key properties of [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 398.36 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11935181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).