3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid

C15H18FNO3S — CID 63144529

IUPAC3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CSc2ccccc2F)C1
InChIInChI=1S/C15H18FNO3S/c1-2-15(14(19)20)7-8-17(10-15)13(18)9-21-12-6-4-3-5-11(12)16/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyUGKDRSJIWGFGAW-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.63
Rot. Bonds5

About 3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid (PubChem CID 63144529) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
PubChem CID63144529
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CSc2ccccc2F)C1
InChIInChI=1S/C15H18FNO3S/c1-2-15(14(19)20)7-8-17(10-15)13(18)9-21-12-6-4-3-5-11(12)16/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyUGKDRSJIWGFGAW-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 25732686
1-[3-(4-Fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 134373720
1-[3-(4-Fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 134374034
4-[3-(4-Fluorophenyl)sulfanylpyrrolidine-1-carbonyl]-1-oxothiane-4-carboxylic acid
CID 134374546
1-[2-(4-Fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
CID 141014181
1-[2-(3,4-Difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845
1-[2-(2,4-Difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35623726
1-[2-(2,5-Difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35627280
1-[3-(4-Fluorophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 43091915
4-[[2-(4-Fluorophenyl)sulfanylacetyl]-methylamino]butanoic acid
CID 43092355
4-[3-(4-Fluorophenyl)sulfanylpropanoyl-methylamino]butanoic acid
CID 43092370
1-[3-(2-Fluorophenyl)sulfanylpropanoyl]piperidine-4-carboxylic acid
CID 43170462

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid (CID 63144529) is 3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)CSc2ccccc2F)C1.
What is the InChIKey of 3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UGKDRSJIWGFGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c1-2-15(14(19)20)7-8-17(10-15)13(18)9-21-12-6-4-3-5-11(12)16/h3-6H,2,7-10H2,1H3,(H,19,20).
What are the key properties of 3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(2-fluorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63144529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).