[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate

C18H18N2O5 — CID 7834702

IUPAC[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O5/c1-3-13-4-8-15(9-5-13)19-17(21)12(2)25-18(22)14-6-10-16(11-7-14)20(23)24/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyBMXBSFORGOOMMO-LBPRGKRZSA-N
MW342.35 g/mol
LogP3.34
Rot. Bonds6

About [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate

[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate (PubChem CID 7834702) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
PubChem CID7834702
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate
SMILESCCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18N2O5/c1-3-13-4-8-15(9-5-13)19-17(21)12(2)25-18(22)14-6-10-16(11-7-14)20(23)24/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyBMXBSFORGOOMMO-LBPRGKRZSA-N
XLogP3.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-chloroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775657
[(2R)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8014947
[1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514558
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654979
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985418
[(2R)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 4-ethylbenzoate
CID 7775654
[1-(4-nitroanilino)-1-oxopropan-2-yl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42987268
[(2R)-1-(3-nitroanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 2537778
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7793879
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7504361
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7939479
(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide
CID 7864960

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The IUPAC name of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate (CID 7834702) is [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate is CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate?
The InChIKey is BMXBSFORGOOMMO-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-3-13-4-8-15(9-5-13)19-17(21)12(2)25-18(22)14-6-10-16(11-7-14)20(23)24/h4-12H,3H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate?
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate has a molecular weight of 342.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 7834702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).