methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate

C12H14N2O6 — CID 43405847

IUPACmethyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-7-3-4-8(5-10(7)14(18)19)11(16)13-9(6-15)12(17)20-2/h3-5,9,15H,6H2,1-2H3,(H,13,16)
InChIKeyFMYYEYBCPMOVTG-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.17
Rot. Bonds5

About methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate

methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate (PubChem CID 43405847) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
PubChem CID43405847
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate
SMILESCOC(=O)C(CO)NC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O6/c1-7-3-4-8(5-10(7)14(18)19)11(16)13-9(6-15)12(17)20-2/h3-5,9,15H,6H2,1-2H3,(H,13,16)
InChIKeyFMYYEYBCPMOVTG-UHFFFAOYSA-N
XLogP0.17
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.17
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 methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate?
The IUPAC name of methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate (CID 43405847) is methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate?
The canonical SMILES for methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate is COC(=O)C(CO)NC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate?
The InChIKey is FMYYEYBCPMOVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-7-3-4-8(5-10(7)14(18)19)11(16)13-9(6-15)12(17)20-2/h3-5,9,15H,6H2,1-2H3,(H,13,16).
What are the key properties of methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate?
methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate has a molecular weight of 282.25 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-2-[(4-methyl-3-nitrobenzoyl)amino]propanoate is sourced from PubChem (CID 43405847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).