3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid

C14H16FN3O4 — CID 91054933

IUPAC3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)n(CCO)c3cc(F)ccc32)C1
InChIInChI=1S/C14H16FN3O4/c15-9-1-2-11-12(7-9)17(5-6-19)13(20)18(11)10-3-4-16(8-10)14(21)22/h1-2,7,10,19H,3-6,8H2,(H,21,22)
InChIKeyRAQIJHFSWDPQDR-UHFFFAOYSA-N
MW309.30 g/mol
LogP0.86
Rot. Bonds3

About 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid

3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid (PubChem CID 91054933) has the molecular formula C14H16FN3O4 and a molecular weight of 309.30 g/mol. Its IUPAC name is 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid
PubChem CID91054933
Molecular FormulaC14H16FN3O4
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)n(CCO)c3cc(F)ccc32)C1
InChIInChI=1S/C14H16FN3O4/c15-9-1-2-11-12(7-9)17(5-6-19)13(20)18(11)10-3-4-16(8-10)14(21)22/h1-2,7,10,19H,3-6,8H2,(H,21,22)
InChIKeyRAQIJHFSWDPQDR-UHFFFAOYSA-N
XLogP0.86
TPSA87.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid (CID 91054933) is 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)n(CCO)c3cc(F)ccc32)C1.
What is the InChIKey of 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is RAQIJHFSWDPQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O4/c15-9-1-2-11-12(7-9)17(5-6-19)13(20)18(11)10-3-4-16(8-10)14(21)22/h1-2,7,10,19H,3-6,8H2,(H,21,22).
What are the key properties of 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid?
3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 309.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-3-(2-hydroxyethyl)-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 91054933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).