1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid

C17H21FN2O5S — CID 134373881

IUPAC1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H21FN2O5S/c18-13-1-3-14(4-2-13)26(24,25)15-7-10-20(11-15)17(23)19-8-5-12(6-9-19)16(21)22/h1-4,12,15H,5-11H2,(H,21,22)
InChIKeyXBIBRIUXVFYFEL-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.59
Rot. Bonds3

About 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid

1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (PubChem CID 134373881) has the molecular formula C17H21FN2O5S and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
PubChem CID134373881
Molecular FormulaC17H21FN2O5S
Molecular Weight384.43 g/mol
Exact Mass384.12
IUPAC Name1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C17H21FN2O5S/c18-13-1-3-14(4-2-13)26(24,25)15-7-10-20(11-15)17(23)19-8-5-12(6-9-19)16(21)22/h1-4,12,15H,5-11H2,(H,21,22)
InChIKeyXBIBRIUXVFYFEL-UHFFFAOYSA-N
XLogP1.59
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(4-fluorophenyl)sulfonyl-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 118217932
1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 25732686
1-Ethyl-4-(4-fluorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 57155123
Ethyl 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylate
CID 134373578
1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 134373673
1-[4-[3-(4-Fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134373674
[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 134373677
1-[4-[3-(4-Fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 134373709
1-[3-(4-Fluorophenyl)sulfanylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid
CID 134373720
1-[3-(4-Fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 134373763
[(3S)-3-(4-fluorophenyl)sulfonylpyrrolidin-1-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134373768
1-[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]-N-methylsulfinylpiperidine-4-carboxamide
CID 134373774

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid (CID 134373881) is 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)C2)CC1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is XBIBRIUXVFYFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O5S/c18-13-1-3-14(4-2-13)26(24,25)15-7-10-20(11-15)17(23)19-8-5-12(6-9-19)16(21)22/h1-4,12,15H,5-11H2,(H,21,22).
What are the key properties of 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid?
1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 384.43 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfonylpyrrolidine-1-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 134373881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).