3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid

C14H18FNO4S — CID 63149488

IUPAC3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO4S/c1-2-14(13(17)18)7-8-16(10-14)21(19,20)9-11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyFLENKOAYNDTWLG-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.84
Rot. Bonds5

About 3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid (PubChem CID 63149488) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid
PubChem CID63149488
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(S(=O)(=O)Cc2ccc(F)cc2)C1
InChIInChI=1S/C14H18FNO4S/c1-2-14(13(17)18)7-8-16(10-14)21(19,20)9-11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3,(H,17,18)
InChIKeyFLENKOAYNDTWLG-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149357
3-ethyl-1-[1-(4-fluorophenyl)ethyl]pyrrolidine-3-carboxylic acid
CID 65064332
1-butylsulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149529
1-(3,4-difluorophenyl)sulfonyl-3-ethylpyrrolidine-3-carboxylic acid
CID 63149274
1-[(4-fluorophenyl)methylsulfonyl]-N,4-dimethylpiperidin-4-amine
CID 115304816
(3aS,6aS)-5-[(4-fluorophenyl)methylsulfonyl]-2-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72855668
8-[(4-fluorophenyl)methylsulfonyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 35398957
4-[(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylmethyl]benzoic acid
CID 107215693
3-ethyl-1-[2-(4-fluorophenoxy)ethyl]pyrrolidine-3-carboxylic acid
CID 63148518
1-[1-[(4-fluorophenyl)methylsulfonyl]piperidin-4-yl]ethanol
CID 103834665
3-ethyl-1-(4-methoxy-4-oxobutyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63149366
1-ethylsulfonyl-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
CID 136548750

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid (CID 63149488) is 3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(S(=O)(=O)Cc2ccc(F)cc2)C1.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is FLENKOAYNDTWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-2-14(13(17)18)7-8-16(10-14)21(19,20)9-11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3,(H,17,18).
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methylsulfonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).