methyl 2-acetamido-3-(4-nitrophenoxy)propanoate

C12H14N2O6 — CID 65441583

IUPACmethyl 2-acetamido-3-(4-nitrophenoxy)propanoate
SMILESCOC(=O)C(COc1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C12H14N2O6/c1-8(15)13-11(12(16)19-2)7-20-10-5-3-9(4-6-10)14(17)18/h3-6,11H,7H2,1-2H3,(H,13,15)
InChIKeyRWEUXMOLJMOFEO-UHFFFAOYSA-N
MW282.25 g/mol
LogP0.65
Rot. Bonds6

About methyl 2-acetamido-3-(4-nitrophenoxy)propanoate

methyl 2-acetamido-3-(4-nitrophenoxy)propanoate (PubChem CID 65441583) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-nitrophenoxy)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-nitrophenoxy)propanoate
PubChem CID65441583
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namemethyl 2-acetamido-3-(4-nitrophenoxy)propanoate
SMILESCOC(=O)C(COc1ccc([N+](=O)[O-])cc1)NC(C)=O
InChIInChI=1S/C12H14N2O6/c1-8(15)13-11(12(16)19-2)7-20-10-5-3-9(4-6-10)14(17)18/h3-6,11H,7H2,1-2H3,(H,13,15)
InChIKeyRWEUXMOLJMOFEO-UHFFFAOYSA-N
XLogP0.65
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 50.65
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'}

Analyze methyl 2-acetamido-3-(4-nitrophenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetamido-3-(4-methylphenoxy)propanoate
CID 65444167
methyl 2-(ethylamino)-4-(4-nitrophenoxy)butanoate
CID 63041490
methane;methyl (2R)-2-acetamido-3-[4-(hydroxyamino)phenyl]propanoate;methyl (2R)-2-acetamido-3-(4-nitrophenyl)propanoate
CID 159022172
methyl 2-acetamido-3-(4-butylphenoxy)propanoate
CID 115492132
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenoxy)carbonyloxypropanoate
CID 90193200
(2R)-2-hydroxy-3-(4-nitrophenoxy)propanoic acid
CID 166746299
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl 3-hydroxy-2-(4-nitroanilino)propanoate
CID 62004923
methyl 2-acetamido-4-(4-methoxyphenoxy)butanoate
CID 102432999

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-nitrophenoxy)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-nitrophenoxy)propanoate (CID 65441583) is methyl 2-acetamido-3-(4-nitrophenoxy)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-nitrophenoxy)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-nitrophenoxy)propanoate is COC(=O)C(COc1ccc([N+](=O)[O-])cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-nitrophenoxy)propanoate?
The InChIKey is RWEUXMOLJMOFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-8(15)13-11(12(16)19-2)7-20-10-5-3-9(4-6-10)14(17)18/h3-6,11H,7H2,1-2H3,(H,13,15).
What are the key properties of methyl 2-acetamido-3-(4-nitrophenoxy)propanoate?
methyl 2-acetamido-3-(4-nitrophenoxy)propanoate has a molecular weight of 282.25 g/mol, XLogP of 0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-nitrophenoxy)propanoate is sourced from PubChem (CID 65441583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).