methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C17H21FN2O6 — CID 168561727

IUPACmethyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(OC)OC)c(F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C17H21FN2O6/c1-24-16(23)12-9-20(6-7-21)15(22)14(12)19-10-4-5-11(13(18)8-10)17(25-2)26-3/h4-5,8,17,19,21H,6-7,9H2,1-3H3
InChIKeyYGSYBYLMSIJORF-UHFFFAOYSA-N
MW368.36 g/mol
LogP0.79
Rot. Bonds8

About methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561727) has the molecular formula C17H21FN2O6 and a molecular weight of 368.36 g/mol. Its IUPAC name is methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561727
Molecular FormulaC17H21FN2O6
Molecular Weight368.36 g/mol
Exact Mass368.14
IUPAC Namemethyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(C(OC)OC)c(F)c2)C(=O)N(CCO)C1
InChIInChI=1S/C17H21FN2O6/c1-24-16(23)12-9-20(6-7-21)15(22)14(12)19-10-4-5-11(13(18)8-10)17(25-2)26-3/h4-5,8,17,19,21H,6-7,9H2,1-3H3
InChIKeyYGSYBYLMSIJORF-UHFFFAOYSA-N
XLogP0.79
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561727) is methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(C(OC)OC)c(F)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is YGSYBYLMSIJORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O6/c1-24-16(23)12-9-20(6-7-21)15(22)14(12)19-10-4-5-11(13(18)8-10)17(25-2)26-3/h4-5,8,17,19,21H,6-7,9H2,1-3H3.
What are the key properties of methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(dimethoxymethyl)-3-fluoroanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).