[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

C18H20ClFN2O6 — CID 11915311

IUPAC[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-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)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H20ClFN2O6/c1-9-5-16(23)12(13(9)8-22(26)27)7-17(24)28-10(2)18(25)21-15-4-3-11(20)6-14(15)19/h3-4,6,9-10,12-13H,5,7-8H2,1-2H3,(H,21,25)/t9-,10-,12-,13+/m0/s1
InChIKeyPSEUCSJAQKHPTC-XRRVDJEJSA-N
MW414.82 g/mol
LogP2.86
Rot. Bonds7

About [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate

[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 11915311) has the molecular formula C18H20ClFN2O6 and a molecular weight of 414.82 g/mol. Its IUPAC name is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID11915311
Molecular FormulaC18H20ClFN2O6
Molecular Weight414.82 g/mol
Exact Mass414.10
IUPAC Name[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-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)Nc1ccc(F)cc1Cl
InChIInChI=1S/C18H20ClFN2O6/c1-9-5-16(23)12(13(9)8-22(26)27)7-17(24)28-10(2)18(25)21-15-4-3-11(20)6-14(15)19/h3-4,6,9-10,12-13H,5,7-8H2,1-2H3,(H,21,25)/t9-,10-,12-,13+/m0/s1
InChIKeyPSEUCSJAQKHPTC-XRRVDJEJSA-N
XLogP2.86
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.82
LogP ≤ 52.86
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

[(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-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 8971317
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915206
[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
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] propanoate
CID 7851242
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767167
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2-oxo-1,3-thiazolidin-3-yl)acetate
CID 7602240
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650981
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenyl)acetate
CID 7763083
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764297

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 11915311) is [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-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)Nc1ccc(F)cc1Cl.
What is the InChIKey of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is PSEUCSJAQKHPTC-XRRVDJEJSA-N. The full InChI is InChI=1S/C18H20ClFN2O6/c1-9-5-16(23)12(13(9)8-22(26)27)7-17(24)28-10(2)18(25)21-15-4-3-11(20)6-14(15)19/h3-4,6,9-10,12-13H,5,7-8H2,1-2H3,(H,21,25)/t9-,10-,12-,13+/m0/s1.
What are the key properties of [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 414.82 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 11915311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).