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

Related Compounds

(5-carbamoyl-2-adamantyl) (3S)-3-(5-fluoro-2-oxo-3-propylbenzimidazol-1-yl)pyrrolidine-1-carboxylate
CID 118457243
3-(2-hydroxyethyl)-1-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)benzimidazol-2-one
CID 58863194
3-[6-bromo-3-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-5-fluoro-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylic acid
CID 175205049
4-[(5-fluoro-2-oxo-3H-benzimidazol-1-yl)methyl]piperidine-1-carboxylic acid
CID 172832405
tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 18509669
4-[5,6-difluoro-3-[[4-(4-hydroxybutyl)isoquinolin-3-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylic acid
CID 146590421
1-(2-hydroxyethyl)-3-[1-[1-[(6-methoxy-3-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]benzimidazol-2-one
CID 71178002
2-[4-[4-[5-fluoro-2-oxo-3-(2,2,2-trifluoroethyl)benzimidazol-1-yl]piperidin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one;hydrochloride
CID 18695986
tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 70016402
1-[1-[1-[4-amino-2-(aminomethylidene)but-3-enyl]piperidine-4-carbonyl]piperidin-4-yl]-3-(3,5-difluorophenyl)-5-fluorobenzimidazol-2-one
CID 152976208
3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-5-fluoro-1H-benzimidazol-2-one
CID 67474892
1-[1-[4-[methyl(pyridin-4-yl)amino]benzoyl]piperidin-4-yl]-3-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzimidazol-2-one
CID 58899750

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).