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

C15H23N3O4S — CID 86283661

IUPAC(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)CCCN1C[C@@H](C(=O)O)[C@H](c2ccncc2)C1
InChIInChI=1S/C15H23N3O4S/c1-17(2)23(21,22)9-3-8-18-10-13(14(11-18)15(19)20)12-4-6-16-7-5-12/h4-7,13-14H,3,8-11H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyQFVCMGOUNHGBIT-UONOGXRCSA-N
MW341.43 g/mol
LogP0.46
Rot. Bonds7

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

(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 86283661) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID86283661
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCN(C)S(=O)(=O)CCCN1C[C@@H](C(=O)O)[C@H](c2ccncc2)C1
InChIInChI=1S/C15H23N3O4S/c1-17(2)23(21,22)9-3-8-18-10-13(14(11-18)15(19)20)12-4-6-16-7-5-12/h4-7,13-14H,3,8-11H2,1-2H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyQFVCMGOUNHGBIT-UONOGXRCSA-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

(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133139066
2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118779591
(3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 167884859
(3R,4S)-4-(4-fluorophenyl)-1-(2-propoxyethyl)pyrrolidine-3-carboxylic acid
CID 133115881
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850
(3S,4R)-4-(3-fluorophenyl)-1-(2-methylsulfonylethyl)pyrrolidine-3-carboxylic acid
CID 72901849
(3S,4R)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 72889732
1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 78086001
(3S,4R)-1-[1-(dimethylcarbamoyl)piperidine-4-carbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 70774229
3-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 135104096
3-[(6S)-4-benzyl-6-hydroxy-1,4-diazepan-1-yl]-N,N-dimethylpropane-1-sulfonamide
CID 98863466
(3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 133114327

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 86283661) is (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is CN(C)S(=O)(=O)CCCN1C[C@@H](C(=O)O)[C@H](c2ccncc2)C1.
What is the InChIKey of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is QFVCMGOUNHGBIT-UONOGXRCSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-17(2)23(21,22)9-3-8-18-10-13(14(11-18)15(19)20)12-4-6-16-7-5-12/h4-7,13-14H,3,8-11H2,1-2H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-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 (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).