[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate

C20H17N3O6 — CID 9061839

IUPAC[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c1-12(19(24)22-16-9-8-14(28-2)11-17(16)23(26)27)29-20(25)15-7-3-5-13-6-4-10-21-18(13)15/h3-12H,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyVJGSOAAXTZTVBS-LBPRGKRZSA-N
MW395.37 g/mol
LogP3.34
Rot. Bonds6

About [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate

[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate (PubChem CID 9061839) has the molecular formula C20H17N3O6 and a molecular weight of 395.37 g/mol. Its IUPAC name is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
PubChem CID9061839
Molecular FormulaC20H17N3O6
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc3cccnc23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H17N3O6/c1-12(19(24)22-16-9-8-14(28-2)11-17(16)23(26)27)29-20(25)15-7-3-5-13-6-4-10-21-18(13)15/h3-12H,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyVJGSOAAXTZTVBS-LBPRGKRZSA-N
XLogP3.34
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540067
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8570792
[(2S)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061886
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 9061835
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55325230
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416792
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 5-bromothiophene-2-carboxylate
CID 46621235
(2R)-2-(3-bromophenoxy)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 7090808
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982646
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 8954397
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate (CID 9061839) is [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate is COc1ccc(NC(=O)[C@H](C)OC(=O)c2cccc3cccnc23)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate?
The InChIKey is VJGSOAAXTZTVBS-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H17N3O6/c1-12(19(24)22-16-9-8-14(28-2)11-17(16)23(26)27)29-20(25)15-7-3-5-13-6-4-10-21-18(13)15/h3-12H,1-2H3,(H,22,24)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate?
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate has a molecular weight of 395.37 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] quinoline-8-carboxylate is sourced from PubChem (CID 9061839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).