[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate

C18H18N2O5 — CID 9060880

IUPAC[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O5/c1-12(15-4-3-5-17(11-15)20(23)24)25-18(22)10-14-6-8-16(9-7-14)19-13(2)21/h3-9,11-12H,10H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyWLKSIURETGWQJN-GFCCVEGCSA-N
MW342.35 g/mol
LogP3.40
Rot. Bonds6

About [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate

[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate (PubChem CID 9060880) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate.

Molecular Properties

Compound Name[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
PubChem CID9060880
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate
SMILESCC(=O)Nc1ccc(CC(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H18N2O5/c1-12(15-4-3-5-17(11-15)20(23)24)25-18(22)10-14-6-8-16(9-7-14)19-13(2)21/h3-9,11-12H,10H2,1-2H3,(H,19,21)/t12-/m1/s1
InChIKeyWLKSIURETGWQJN-GFCCVEGCSA-N
XLogP3.40
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 ≤ 53.40
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

[(1R)-1-(3-nitrophenyl)ethyl] 2-(2,3-dihydro-1H-inden-5-yl)acetate
CID 8949679
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(1R)-1-(3-nitrophenyl)ethyl]azanium
CID 8791556
O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate
CID 4164959
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-propan-2-ylphenoxy)acetate
CID 9060375
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(4-acetamidophenyl)acetate
CID 8611777
1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
CID 87675722
[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8879908
(2S)-N-(4-ethylphenyl)-2-(3-nitrophenoxy)propanamide
CID 7864960
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
N-(3-acetamidophenyl)-2-(4-nitrophenyl)acetamide
CID 3317661
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate?
The IUPAC name of [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate (CID 9060880) is [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate.
What is the SMILES notation for [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate?
The canonical SMILES for [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate is CC(=O)Nc1ccc(CC(=O)O[C@H](C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate?
The InChIKey is WLKSIURETGWQJN-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12(15-4-3-5-17(11-15)20(23)24)25-18(22)10-14-6-8-16(9-7-14)19-13(2)21/h3-9,11-12H,10H2,1-2H3,(H,19,21)/t12-/m1/s1.
What are the key properties of [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate?
[(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate has a molecular weight of 342.35 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3-nitrophenyl)ethyl] 2-(4-acetamidophenyl)acetate is sourced from PubChem (CID 9060880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).