(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C16H23FN2O4S — CID 72916350

IUPAC(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)CCCN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C16H23FN2O4S/c1-18(2)24(22,23)9-3-8-19-10-14(15(11-19)16(20)21)12-4-6-13(17)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyRSJJKVCWAICLRM-LSDHHAIUSA-N
MW358.44 g/mol
LogP1.21
Rot. Bonds7

About (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 72916350) has the molecular formula C16H23FN2O4S and a molecular weight of 358.44 g/mol. Its IUPAC name is (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID72916350
Molecular FormulaC16H23FN2O4S
Molecular Weight358.44 g/mol
Exact Mass358.14
IUPAC Name(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)CCCN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C16H23FN2O4S/c1-18(2)24(22,23)9-3-8-19-10-14(15(11-19)16(20)21)12-4-6-13(17)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyRSJJKVCWAICLRM-LSDHHAIUSA-N
XLogP1.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S*,4R*)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70753136
(3S*,4R*)-1-[4-(aminosulfonyl)butanoyl]-4-(3-fluorophenyl)-3-pyrrolidinecarboxylic acid
CID 72842530
(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
(3S,4R)-1-tert-Butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 9860579
methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate
CID 119051102
(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 164632597
2-{1-[2-(2,6-Difluorophenyl)ethanesulfonyl]piperidin-3-yl}acetic acid
CID 136555412
3-[4-(4-Fluorophenyl)piperidin-1-yl]sulfonyl-4-phenylbutanoic acid
CID 9887540
(3R)-1-tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 21018581
(3R,4S)-1-(tert-Butyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic Acid
CID 21018585
1-Tert-butyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 22228412

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 72916350) is (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is CN(C)S(=O)(=O)CCCN1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RSJJKVCWAICLRM-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23FN2O4S/c1-18(2)24(22,23)9-3-8-19-10-14(15(11-19)16(20)21)12-4-6-13(17)7-5-12/h4-7,14-15H,3,8-11H2,1-2H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72916350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).