ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

C15H23NO4S — CID 90890172

IUPACethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC.Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C)C2)cc1
InChIInChI=1S/C13H17NO4S.C2H6/c1-9-3-5-10(6-4-9)19(17,18)11-7-12(13(15)16)14(2)8-11;1-2/h3-6,11-12H,7-8H2,1-2H3,(H,15,16);1-2H3/t11-,12+;/m1./s1
InChIKeyZBHHRTTZNCCXOW-LYCTWNKOSA-N
MW313.42 g/mol
LogP1.95
Rot. Bonds3

About ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid

ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 90890172) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nameethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID90890172
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Nameethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC.Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C)C2)cc1
InChIInChI=1S/C13H17NO4S.C2H6/c1-9-3-5-10(6-4-9)19(17,18)11-7-12(13(15)16)14(2)8-11;1-2/h3-6,11-12H,7-8H2,1-2H3,(H,15,16);1-2H3/t11-,12+;/m1./s1
InChIKeyZBHHRTTZNCCXOW-LYCTWNKOSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-1-acetyl-4-(benzenesulfonyl)pyrrolidine-2-carboxylic acid
CID 71625064
(2S,4R)-4-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylic acid
CID 91572631
1-methyl-4-methylsulfonylpyrrolidine-2-carboxylic acid
CID 105460316
(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
methyl 3-(4-methylphenyl)sulfonylcyclobutane-1-carboxylate
CID 66868655
(2S,4R)-4-(benzenesulfonyl)-1-(pyrrolidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 71625199
1-methyl-4-(4-methylphenyl)sulfonylpiperidine
CID 71189168
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(2S,4S)-1-(4-methylphenyl)sulfonyl-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 18714246
(2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylic acid
CID 57088138
methyl (2S,4S)-1-methyl-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
CID 159587212
1,4-dimethylpyrrolidine-2-carboxylic acid;ethane
CID 169199201

Frequently Asked Questions

What is the IUPAC name of ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 90890172) is ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is CC.Cc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)O)N(C)C2)cc1.
What is the InChIKey of ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is ZBHHRTTZNCCXOW-LYCTWNKOSA-N. The full InChI is InChI=1S/C13H17NO4S.C2H6/c1-9-3-5-10(6-4-9)19(17,18)11-7-12(13(15)16)14(2)8-11;1-2/h3-6,11-12H,7-8H2,1-2H3,(H,15,16);1-2H3/t11-,12+;/m1./s1.
What are the key properties of ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid?
ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S,4R)-1-methyl-4-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90890172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).