3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

C14H18FNO4S — CID 63149357

IUPAC3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)cc2C)C1
InChIInChI=1S/C14H18FNO4S/c1-3-14(13(17)18)6-7-16(9-14)21(19,20)12-5-4-11(15)8-10(12)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyJTBSHFPIMQDXKB-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.01
Rot. Bonds4

About 3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid

3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (PubChem CID 63149357) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
PubChem CID63149357
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)cc2C)C1
InChIInChI=1S/C14H18FNO4S/c1-3-14(13(17)18)6-7-16(9-14)21(19,20)12-5-4-11(15)8-10(12)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18)
InChIKeyJTBSHFPIMQDXKB-UHFFFAOYSA-N
XLogP2.01
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid (CID 63149357) is 3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)cc2C)C1.
What is the InChIKey of 3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
The InChIKey is JTBSHFPIMQDXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-3-14(13(17)18)6-7-16(9-14)21(19,20)12-5-4-11(15)8-10(12)2/h4-5,8H,3,6-7,9H2,1-2H3,(H,17,18).
What are the key properties of 3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid?
3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).