methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate

C15H20N2O6 — CID 13209079

IUPACmethyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
SMILESCOCC(=O)N(c1c(C)ccc([N+](=O)[O-])c1C)C(C)C(=O)OC
InChIInChI=1S/C15H20N2O6/c1-9-6-7-12(17(20)21)10(2)14(9)16(13(18)8-22-4)11(3)15(19)23-5/h6-7,11H,8H2,1-5H3
InChIKeyWMEKCGHWVZTRJU-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.75
Rot. Bonds6

About methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate

methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate (PubChem CID 13209079) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
PubChem CID13209079
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Namemethyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
SMILESCOCC(=O)N(c1c(C)ccc([N+](=O)[O-])c1C)C(C)C(=O)OC
InChIInChI=1S/C15H20N2O6/c1-9-6-7-12(17(20)21)10(2)14(9)16(13(18)8-22-4)11(3)15(19)23-5/h6-7,11H,8H2,1-5H3
InChIKeyWMEKCGHWVZTRJU-UHFFFAOYSA-N
XLogP1.75
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
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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Related Compounds

methyl 2-(N-(2-ethoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate
CID 14157298
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 173363857
methyl (2S)-2-(N-(2-methoxyacetyl)-3,5-dimethylanilino)propanoate
CID 174744571
methyl (2S)-2-(N-(2-acetylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
CID 54439318
methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
methyl (2S)-2-(N-[2-(3,3-dimethylbutanoylsulfanyl)acetyl]-2,3,6-trimethylanilino)propanoate
CID 54009980
methyl N-(1H-benzimidazol-2-yl)carbamate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 53463240
methyl 2-(N-(2-benzoylsulfanylacetyl)-3-bromo-2,6-dimethylanilino)propanoate
CID 20553137
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
methyl 2-[ethoxycarbonyl-(8-nitronaphthalen-2-yl)amino]propanoate
CID 57087319
methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate
CID 70528581

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate?
The IUPAC name of methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate (CID 13209079) is methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate.
What is the SMILES notation for methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate?
The canonical SMILES for methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate is COCC(=O)N(c1c(C)ccc([N+](=O)[O-])c1C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate?
The InChIKey is WMEKCGHWVZTRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-9-6-7-12(17(20)21)10(2)14(9)16(13(18)8-22-4)11(3)15(19)23-5/h6-7,11H,8H2,1-5H3.
What are the key properties of methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate?
methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate has a molecular weight of 324.33 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2-methoxyacetyl)-2,6-dimethyl-3-nitroanilino)propanoate is sourced from PubChem (CID 13209079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).