methyl 2-(N-formyl-2,6-dimethylanilino)propanoate

C13H17NO3 — CID 86040650

IUPACmethyl 2-(N-formyl-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C=O)c1c(C)cccc1C
InChIInChI=1S/C13H17NO3/c1-9-6-5-7-10(2)12(9)14(8-15)11(3)13(16)17-4/h5-8,11H,1-4H3
InChIKeyOEZMABDASOQWPD-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.83
Rot. Bonds4

About methyl 2-(N-formyl-2,6-dimethylanilino)propanoate

methyl 2-(N-formyl-2,6-dimethylanilino)propanoate (PubChem CID 86040650) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-(N-formyl-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(N-formyl-2,6-dimethylanilino)propanoate
PubChem CID86040650
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-(N-formyl-2,6-dimethylanilino)propanoate
SMILESCOC(=O)C(C)N(C=O)c1c(C)cccc1C
InChIInChI=1S/C13H17NO3/c1-9-6-5-7-10(2)12(9)14(8-15)11(3)13(16)17-4/h5-8,11H,1-4H3
InChIKeyOEZMABDASOQWPD-UHFFFAOYSA-N
XLogP1.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-formyl-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl 2-(N-formyl-2,6-dimethylanilino)propanoate (CID 86040650) is methyl 2-(N-formyl-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl 2-(N-formyl-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl 2-(N-formyl-2,6-dimethylanilino)propanoate is COC(=O)C(C)N(C=O)c1c(C)cccc1C.
What is the InChIKey of methyl 2-(N-formyl-2,6-dimethylanilino)propanoate?
The InChIKey is OEZMABDASOQWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-6-5-7-10(2)12(9)14(8-15)11(3)13(16)17-4/h5-8,11H,1-4H3.
What are the key properties of methyl 2-(N-formyl-2,6-dimethylanilino)propanoate?
methyl 2-(N-formyl-2,6-dimethylanilino)propanoate has a molecular weight of 235.28 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-formyl-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 86040650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).