(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

C17H26N2O4S — CID 72872628

IUPAC(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(CCCS(=O)(=O)N(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C17H26N2O4S/c1-13-7-4-5-8-14(13)15-11-19(12-16(15)17(20)21)9-6-10-24(22,23)18(2)3/h4-5,7-8,15-16H,6,9-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyUAISPEKCRGDTGF-JKSUJKDBSA-N
MW354.47 g/mol
LogP1.38
Rot. Bonds7

About (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 72872628) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID72872628
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Name(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(CCCS(=O)(=O)N(C)C)C[C@H]1C(=O)O
InChIInChI=1S/C17H26N2O4S/c1-13-7-4-5-8-14(13)15-11-19(12-16(15)17(20)21)9-6-10-24(22,23)18(2)3/h4-5,7-8,15-16H,6,9-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1
InChIKeyUAISPEKCRGDTGF-JKSUJKDBSA-N
XLogP1.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
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
(3R,4S)-1-cyclopentyl-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 164642174
(3S,4R)-4-(2,4-difluorophenyl)-1-[2-methyl-1-[methyl(methylsulfonyl)amino]propan-2-yl]pyrrolidine-3-carboxylic acid
CID 140907723
(3S,4R)-4-(2,4-difluorophenyl)-1-[1-(methanesulfonamido)-2-methylpropan-2-yl]pyrrolidine-3-carboxylic acid
CID 156215153
(3S*,4R*)-4-(3-fluorophenyl)-1-[3-(methylthio)propyl]pyrrolidine-3-carboxylic acid
CID 70705348
(3S*,4R*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70760098
(3S,4R)-4-(4-fluorophenyl)-1-(3-methylsulfanylpropyl)pyrrolidine-3-carboxylic acid
CID 70772214
(3S,4R)-4-(2-methylphenyl)-1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylic acid
CID 70772367
(3S,4R)-4-(3-fluorophenyl)-1-[3-[methyl(methylsulfonyl)amino]propanoyl]pyrrolidine-3-carboxylic acid
CID 70776683

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 72872628) is (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(CCCS(=O)(=O)N(C)C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UAISPEKCRGDTGF-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-13-7-4-5-8-14(13)15-11-19(12-16(15)17(20)21)9-6-10-24(22,23)18(2)3/h4-5,7-8,15-16H,6,9-12H2,1-3H3,(H,20,21)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 354.47 g/mol, XLogP of 1.38, 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-(2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72872628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).