ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate

C13H16N2O6 — CID 5157698

IUPACethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(NC(C)=O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6/c1-3-21-13(18)11(14-8(2)16)12(17)9-4-6-10(7-5-9)15(19)20/h4-7,11-12,17H,3H2,1-2H3,(H,14,16)
InChIKeyDRVAYTUYHXQGFV-UHFFFAOYSA-N
MW296.28 g/mol
LogP0.70
Rot. Bonds6

About ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate

ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate (PubChem CID 5157698) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate
PubChem CID5157698
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Nameethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)C(NC(C)=O)C(O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O6/c1-3-21-13(18)11(14-8(2)16)12(17)9-4-6-10(7-5-9)15(19)20/h4-7,11-12,17H,3H2,1-2H3,(H,14,16)
InChIKeyDRVAYTUYHXQGFV-UHFFFAOYSA-N
XLogP0.70
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 50.70
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate (CID 5157698) is ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate is CCOC(=O)C(NC(C)=O)C(O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate?
The InChIKey is DRVAYTUYHXQGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-21-13(18)11(14-8(2)16)12(17)9-4-6-10(7-5-9)15(19)20/h4-7,11-12,17H,3H2,1-2H3,(H,14,16).
What are the key properties of ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate?
ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate has a molecular weight of 296.28 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3-hydroxy-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 5157698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).