[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate

C20H22N2O6 — CID 8954397

IUPAC[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)C(C)(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O6/c1-13(28-19(24)20(2,3)14-8-6-5-7-9-14)18(23)21-16-11-10-15(27-4)12-17(16)22(25)26/h5-13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyINYVZBXZBACIBG-CYBMUJFWSA-N
MW386.40 g/mol
LogP3.45
Rot. Bonds7

About [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate

[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate (PubChem CID 8954397) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
PubChem CID8954397
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
SMILESCOc1ccc(NC(=O)[C@@H](C)OC(=O)C(C)(C)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N2O6/c1-13(28-19(24)20(2,3)14-8-6-5-7-9-14)18(23)21-16-11-10-15(27-4)12-17(16)22(25)26/h5-13H,1-4H3,(H,21,23)/t13-/m1/s1
InChIKeyINYVZBXZBACIBG-CYBMUJFWSA-N
XLogP3.45
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.45
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

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate
CID 7984717
N,N'-bis(4-methoxy-2-nitrophenyl)-2-phenylpropanediamide
CID 3394012
4-(4-methoxy-2-nitroanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103496515
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 3,5-difluorobenzoate
CID 8728266
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804
(2R)-2-(benzhydrylamino)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 9445757
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540067
N-(4-methoxy-2-nitrophenyl)-2-(methylamino)propanamide
CID 60676291
(2R)-2-(3-bromophenoxy)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 7090808
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
CID 8570792
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 1H-indazole-3-carboxylate
CID 55416792

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The IUPAC name of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate (CID 8954397) is [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate.
What is the SMILES notation for [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The canonical SMILES for [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate is COc1ccc(NC(=O)[C@@H](C)OC(=O)C(C)(C)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
The InChIKey is INYVZBXZBACIBG-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-13(28-19(24)20(2,3)14-8-6-5-7-9-14)18(23)21-16-11-10-15(27-4)12-17(16)22(25)26/h5-13H,1-4H3,(H,21,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate?
[(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate has a molecular weight of 386.40 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 8954397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).