3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid

C14H16FNO4 — CID 115298513

IUPAC3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cc(F)ccc2O)C1
InChIInChI=1S/C14H16FNO4/c1-2-14(13(19)20)5-6-16(8-14)12(18)10-7-9(15)3-4-11(10)17/h3-4,7,17H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyASHCJYAHUQTGDY-UHFFFAOYSA-N
MW281.28 g/mol
LogP1.86
Rot. Bonds3

About 3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid

3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 115298513) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID115298513
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)c2cc(F)ccc2O)C1
InChIInChI=1S/C14H16FNO4/c1-2-14(13(19)20)5-6-16(8-14)12(18)10-7-9(15)3-4-11(10)17/h3-4,7,17H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyASHCJYAHUQTGDY-UHFFFAOYSA-N
XLogP1.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4,4-diethylpiperidin-1-yl)-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299098
3-ethyl-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63146811
3-ethyl-1-(4-hydroxy-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 107674875
3-ethyl-1-(3-fluoropyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 64949282
1-(2-chloro-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 81454925
(3,3-diethylpyrrolidin-1-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 103830121
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 107530107
1-(2-chlorofuran-3-carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 106683456
1-(4-chloro-2-methoxybenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63144862
3-ethyl-1-[(3-fluorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145789
1-(4-amino-3-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63188937

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid (CID 115298513) is 3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)c2cc(F)ccc2O)C1.
What is the InChIKey of 3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ASHCJYAHUQTGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-2-14(13(19)20)5-6-16(8-14)12(18)10-7-9(15)3-4-11(10)17/h3-4,7,17H,2,5-6,8H2,1H3,(H,19,20).
What are the key properties of 3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid?
3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5-fluoro-2-hydroxybenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115298513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).