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

C19H23ClN2O6 — CID 8971427

IUPAC[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C19H23ClN2O6/c1-10-7-17(23)13(14(10)9-22(26)27)8-18(24)28-12(3)19(25)21-16-6-4-5-15(20)11(16)2/h4-6,10,12-14H,7-9H2,1-3H3,(H,21,25)/t10-,12-,13-,14-/m1/s1
InChIKeyGLTXTLRWYGNGBJ-FMKGYKFTSA-N
MW410.85 g/mol
LogP3.03
Rot. Bonds7

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

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (PubChem CID 8971427) has the molecular formula C19H23ClN2O6 and a molecular weight of 410.85 g/mol. Its IUPAC name is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
PubChem CID8971427
Molecular FormulaC19H23ClN2O6
Molecular Weight410.85 g/mol
Exact Mass410.12
IUPAC Name[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
SMILESCc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C19H23ClN2O6/c1-10-7-17(23)13(14(10)9-22(26)27)8-18(24)28-12(3)19(25)21-16-6-4-5-15(20)11(16)2/h4-6,10,12-14H,7-9H2,1-3H3,(H,21,25)/t10-,12-,13-,14-/m1/s1
InChIKeyGLTXTLRWYGNGBJ-FMKGYKFTSA-N
XLogP3.03
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 53.03
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
[(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-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(1S,2R,3S)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 11915206
[(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
[(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
[(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
[(2S)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(2,6-dimethylphenoxy)acetate
CID 8953446
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(1S,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate
CID 7774090
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 8887119

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The IUPAC name of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate (CID 8971427) is [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate.
What is the SMILES notation for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The canonical SMILES for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is Cc1c(Cl)cccc1NC(=O)[C@@H](C)OC(=O)C[C@H]1C(=O)C[C@@H](C)[C@H]1C[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
The InChIKey is GLTXTLRWYGNGBJ-FMKGYKFTSA-N. The full InChI is InChI=1S/C19H23ClN2O6/c1-10-7-17(23)13(14(10)9-22(26)27)8-18(24)28-12(3)19(25)21-16-6-4-5-15(20)11(16)2/h4-6,10,12-14H,7-9H2,1-3H3,(H,21,25)/t10-,12-,13-,14-/m1/s1.
What are the key properties of [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate?
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate has a molecular weight of 410.85 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-[(1R,2R,3R)-3-methyl-2-(nitromethyl)-5-oxocyclopentyl]acetate is sourced from PubChem (CID 8971427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).