(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

C15H23N3O4S — CID 133139066

IUPAC(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)CCCN1C[C@H](C(=O)O)[C@@H](c2cccnc2)C1
InChIInChI=1S/C15H23N3O4S/c1-17(2)23(21,22)8-4-7-18-10-13(14(11-18)15(19)20)12-5-3-6-16-9-12/h3,5-6,9,13-14H,4,7-8,10-11H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyZFPRNNNPWGSIED-KGLIPLIRSA-N
MW341.43 g/mol
LogP0.46
Rot. Bonds7

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

(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (PubChem CID 133139066) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is (3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
PubChem CID133139066
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)CCCN1C[C@H](C(=O)O)[C@@H](c2cccnc2)C1
InChIInChI=1S/C15H23N3O4S/c1-17(2)23(21,22)8-4-7-18-10-13(14(11-18)15(19)20)12-5-3-6-16-9-12/h3,5-6,9,13-14H,4,7-8,10-11H2,1-2H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyZFPRNNNPWGSIED-KGLIPLIRSA-N
XLogP0.46
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 86283661
1-methylsulfonyl-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 83290659
(3S,4R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70745277
(3S,4R)-4-pyridin-3-yl-1-(3,3,3-trifluoropropylsulfonyl)pyrrolidine-3-carboxylic acid
CID 72874549
(3S,4R)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 70754610
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133134751
(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 72901849
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871
(3S,4R)-4-pyridin-3-yl-1-[4-(1,2,4-triazol-1-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 70742989
(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70708658
(3R,4S)-1-[3-(4-methylpyrazol-1-yl)propanoyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133122780
3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 135104096

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid (CID 133139066) is (3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is CN(C)S(=O)(=O)CCCN1C[C@H](C(=O)O)[C@@H](c2cccnc2)C1.
What is the InChIKey of (3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ZFPRNNNPWGSIED-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-17(2)23(21,22)8-4-7-18-10-13(14(11-18)15(19)20)12-5-3-6-16-9-12/h3,5-6,9,13-14H,4,7-8,10-11H2,1-2H3,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid has a molecular weight of 341.43 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133139066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).