ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate

C15H16FN3O4 — CID 10925279

IUPACethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2ccc(F)cc2C(=O)NC)c1CO
InChIInChI=1S/C15H16FN3O4/c1-3-23-15(22)13-12(7-20)19(8-18-13)11-5-4-9(16)6-10(11)14(21)17-2/h4-6,8,20H,3,7H2,1-2H3,(H,17,21)
InChIKeyOSZFUBFDXNRAHT-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.04
Rot. Bonds5

About ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate

ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate (PubChem CID 10925279) has the molecular formula C15H16FN3O4 and a molecular weight of 321.31 g/mol. Its IUPAC name is ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate
PubChem CID10925279
Molecular FormulaC15H16FN3O4
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Nameethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate
SMILESCCOC(=O)c1ncn(-c2ccc(F)cc2C(=O)NC)c1CO
InChIInChI=1S/C15H16FN3O4/c1-3-23-15(22)13-12(7-20)19(8-18-13)11-5-4-9(16)6-10(11)14(21)17-2/h4-6,8,20H,3,7H2,1-2H3,(H,17,21)
InChIKeyOSZFUBFDXNRAHT-UHFFFAOYSA-N
XLogP1.04
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate (CID 10925279) is ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate is CCOC(=O)c1ncn(-c2ccc(F)cc2C(=O)NC)c1CO.
What is the InChIKey of ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate?
The InChIKey is OSZFUBFDXNRAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4/c1-3-23-15(22)13-12(7-20)19(8-18-13)11-5-4-9(16)6-10(11)14(21)17-2/h4-6,8,20H,3,7H2,1-2H3,(H,17,21).
What are the key properties of ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate?
ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate has a molecular weight of 321.31 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-fluoro-2-(methylcarbamoyl)phenyl]-5-(hydroxymethyl)imidazole-4-carboxylate is sourced from PubChem (CID 10925279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).