(3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid

C15H19FN2O5S — CID 72842530

IUPAC(3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESNS(=O)(=O)CCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C15H19FN2O5S/c16-11-4-1-3-10(7-11)12-8-18(9-13(12)15(20)21)14(19)5-2-6-24(17,22)23/h1,3-4,7,12-13H,2,5-6,8-9H2,(H,20,21)(H2,17,22,23)/t12-,13+/m0/s1
InChIKeyJIUOVDYLZOFLKP-QWHCGFSZSA-N
MW358.39 g/mol
LogP0.52
Rot. Bonds6

About (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 72842530) has the molecular formula C15H19FN2O5S and a molecular weight of 358.39 g/mol. Its IUPAC name is (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid
PubChem CID72842530
Molecular FormulaC15H19FN2O5S
Molecular Weight358.39 g/mol
Exact Mass358.10
IUPAC Name(3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid
SMILESNS(=O)(=O)CCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1
InChIInChI=1S/C15H19FN2O5S/c16-11-4-1-3-10(7-11)12-8-18(9-13(12)15(20)21)14(19)5-2-6-24(17,22)23/h1,3-4,7,12-13H,2,5-6,8-9H2,(H,20,21)(H2,17,22,23)/t12-,13+/m0/s1
InChIKeyJIUOVDYLZOFLKP-QWHCGFSZSA-N
XLogP0.52
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S*,4R*)-4-phenyl-1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}pyrrolidine-3-carboxylic acid
CID 70707684
(3S*,4R*)-1-(cyclopentylacetyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70768994
(3S*,4S*)-1-(benzylsulfonyl)-4-isopropyl-3-pyrrolidinecarboxylic acid
CID 72851628
(3S*,4R*)-1-{3-[(dimethylamino)sulfonyl]propyl}-4-(2-methylphenyl)-3-pyrrolidinecarboxylic acid
CID 72872628
(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16668443
methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate
CID 119051102
(3S,4S)-1-pent-4-enoyl-4-phenylpyrrolidine-3-carboxylic acid
CID 121976784
(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 164632597
(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-1,3-dicarboxylic acid
CID 68537075
4-(3-Fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
CID 69009234
(3R,4S)-4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
CID 89647694
(3R,4R)-4-benzyl-3-fluoropyrrolidine-1,3-dicarboxylic acid
CID 90775222

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid (CID 72842530) is (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid is NS(=O)(=O)CCCC(=O)N1C[C@@H](C(=O)O)[C@H](c2cccc(F)c2)C1.
What is the InChIKey of (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JIUOVDYLZOFLKP-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19FN2O5S/c16-11-4-1-3-10(7-11)12-8-18(9-13(12)15(20)21)14(19)5-2-6-24(17,22)23/h1,3-4,7,12-13H,2,5-6,8-9H2,(H,20,21)(H2,17,22,23)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.39 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-fluorophenyl)-1-(4-sulfamoylbutanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72842530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).