[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

C19H20N2O6 — CID 7788780

IUPAC[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O6/c1-3-14-8-10-15(11-9-14)20-19(23)13(2)27-18(22)12-26-17-7-5-4-6-16(17)21(24)25/h4-11,13H,3,12H2,1-2H3,(H,20,23)/t13-/m1/s1
InChIKeyVXMPMYVFBYNSHB-CYBMUJFWSA-N
MW372.38 g/mol
LogP3.11
Rot. Bonds8

About [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate

[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 7788780) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
PubChem CID7788780
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
SMILESCCc1ccc(NC(=O)[C@@H](C)OC(=O)COc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N2O6/c1-3-14-8-10-15(11-9-14)20-19(23)13(2)27-18(22)12-26-17-7-5-4-6-16(17)21(24)25/h4-11,13H,3,12H2,1-2H3,(H,20,23)/t13-/m1/s1
InChIKeyVXMPMYVFBYNSHB-CYBMUJFWSA-N
XLogP3.11
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.11
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-(4-acetylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 7788772
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7980214
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-ethoxyphenoxy)acetate
CID 7844573
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 4187033
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-(2-nitrophenoxy)acetate
CID 42968431
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 7844674
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2-fluorophenoxy)acetate
CID 9140232
N-(4-ethylphenyl)-2-(5-fluoro-2-nitrophenoxy)propanamide
CID 16958827
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55417869
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2,4-dichlorophenoxy)acetate
CID 7865624
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982032
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 46790248

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate (CID 7788780) is [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is CCc1ccc(NC(=O)[C@@H](C)OC(=O)COc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
The InChIKey is VXMPMYVFBYNSHB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-3-14-8-10-15(11-9-14)20-19(23)13(2)27-18(22)12-26-17-7-5-4-6-16(17)21(24)25/h4-11,13H,3,12H2,1-2H3,(H,20,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate?
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 372.38 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7788780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).