(2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

C21H28NO4S+ — CID 57237643

IUPAC(2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCC(C)(C)C1SC(=O)c1ccccc1
InChIInChI=1S/C21H27NO4S/c1-14-8-7-13-22(14,20(25)26)18(23)16-11-12-21(2,3)17(16)27-19(24)15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3/p+1/t14-,16?,17?,22?/m1/s1
InChIKeyRLIOKUFADARRIG-XHZFVRRNSA-O
MW390.53 g/mol
LogP4.57
Rot. Bonds3

About (2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid

(2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57237643) has the molecular formula C21H28NO4S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is (2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID57237643
Molecular FormulaC21H28NO4S+
Molecular Weight390.53 g/mol
Exact Mass390.17
IUPAC Name(2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCC(C)(C)C1SC(=O)c1ccccc1
InChIInChI=1S/C21H27NO4S/c1-14-8-7-13-22(14,20(25)26)18(23)16-11-12-21(2,3)17(16)27-19(24)15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3/p+1/t14-,16?,17?,22?/m1/s1
InChIKeyRLIOKUFADARRIG-XHZFVRRNSA-O
XLogP4.57
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)pyrrolidine-2-carboxylic acid
CID 54338692
(2R)-1-(2-benzoylsulfanyl-4-methoxy-4-oxobutanoyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57051574
(2R)-2-methyl-1-phenoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 91805895
methyl (2R)-2-methyl-1-(4-oxo-4-phenylbutanoyl)pyrrolidin-1-ium-1-carboxylate
CID 57163498
(2R)-1-[3-bromo-4-(3-fluorophenyl)-2-methyl-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57042630
(2R)-1-(1-ethyl-2-sulfanylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57230968
(2R)-1-[3-(5-benzoylpyrimidin-2-yl)sulfanyl-4-(4-chlorophenyl)-4-oxobutanoyl]-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 57223419
S-(tetrazolidin-5-yl) benzenecarbothioate
CID 134098672
[(1S,5S,6R)-5-methyl-6-bicyclo[3.2.1]octanyl]-phenylmethanone
CID 101482715
(4R)-1-benzoyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylic acid
CID 87640838
S-methylsulfanyl benzenecarbothioate
CID 15469185
benzoic acid;1,2-dimethylcyclohexan-1-amine
CID 173305473

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid (CID 57237643) is (2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CCC[N+]1(C(=O)O)C(=O)C1CCC(C)(C)C1SC(=O)c1ccccc1.
What is the InChIKey of (2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is RLIOKUFADARRIG-XHZFVRRNSA-O. The full InChI is InChI=1S/C21H27NO4S/c1-14-8-7-13-22(14,20(25)26)18(23)16-11-12-21(2,3)17(16)27-19(24)15-9-5-4-6-10-15/h4-6,9-10,14,16-17H,7-8,11-13H2,1-3H3/p+1/t14-,16?,17?,22?/m1/s1.
What are the key properties of (2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid?
(2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 390.53 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2-benzoylsulfanyl-3,3-dimethylcyclopentanecarbonyl)-2-methylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57237643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).