1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C16H20FNO5S — CID 120529820

IUPAC1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CCC(F)(C(=O)O)C2)cc1
InChIInChI=1S/C16H20FNO5S/c1-2-24(22,23)13-6-3-12(4-7-13)5-8-14(19)18-10-9-16(17,11-18)15(20)21/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,21)
InChIKeyDMRCKHNKIVYYRA-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.44
Rot. Bonds6

About 1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 120529820) has the molecular formula C16H20FNO5S and a molecular weight of 357.40 g/mol. Its IUPAC name is 1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID120529820
Molecular FormulaC16H20FNO5S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CCC(=O)N2CCC(F)(C(=O)O)C2)cc1
InChIInChI=1S/C16H20FNO5S/c1-2-24(22,23)13-6-3-12(4-7-13)5-8-14(19)18-10-9-16(17,11-18)15(20)21/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,21)
InChIKeyDMRCKHNKIVYYRA-UHFFFAOYSA-N
XLogP1.44
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259327
1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259401
1-[3-(4-ethylphenyl)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146439
3-fluoro-1-[3-(1,3-thiazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258334
4-[3-(3,3-dimethylpyrrolidin-1-yl)-3-oxopropyl]benzoic acid
CID 119185589
3-amino-1-[3-(4-methylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 107323346
1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688249
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
1-[3-(4-fluorophenyl)propanoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123576
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141
3-propan-2-yl-1-(3-pyridin-4-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 106982425
3-fluoro-1-[3-(5-phenyl-1,3-oxazol-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119258251

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 120529820) is 1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is CCS(=O)(=O)c1ccc(CCC(=O)N2CCC(F)(C(=O)O)C2)cc1.
What is the InChIKey of 1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is DMRCKHNKIVYYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO5S/c1-2-24(22,23)13-6-3-12(4-7-13)5-8-14(19)18-10-9-16(17,11-18)15(20)21/h3-4,6-7H,2,5,8-11H2,1H3,(H,20,21).
What are the key properties of 1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 357.40 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120529820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).