3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid

C18H23NO3S — CID 119256815

IUPAC3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)=CCSc1ccccc1C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C18H23NO3S/c1-13(2)8-11-23-15-7-5-4-6-14(15)16(20)19-10-9-18(3,12-19)17(21)22/h4-8H,9-12H2,1-3H3,(H,21,22)
InChIKeyGUNWPEXXGYWCOD-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.68
Rot. Bonds5

About 3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119256815) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119256815
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)=CCSc1ccccc1C(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C18H23NO3S/c1-13(2)8-11-23-15-7-5-4-6-14(15)16(20)19-10-9-18(3,12-19)17(21)22/h4-8H,9-12H2,1-3H3,(H,21,22)
InChIKeyGUNWPEXXGYWCOD-UHFFFAOYSA-N
XLogP3.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbenzoyl]piperazin-1-yl]-[2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylphenyl]methanone
CID 73057093
[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-[2-(3-methylbut-2-enylsulfanyl)phenyl]methanone
CID 97328186
1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256443
(3R)-1-(2,2-diphenylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124695120
(3S)-3-methyl-1-(2-propylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125149966
1-(2-bromopyridine-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 114036696
3-methyl-1-[4-(phenylsulfanylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119256669
1-[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119257347
3-methyl-1-(1-methylindole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256600
3-methyl-1-[(2-methylsulfanylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 107642319
1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 166258815
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 119256815) is 3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid is CC(C)=CCSc1ccccc1C(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GUNWPEXXGYWCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-13(2)8-11-23-15-7-5-4-6-14(15)16(20)19-10-9-18(3,12-19)17(21)22/h4-8H,9-12H2,1-3H3,(H,21,22).
What are the key properties of 3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 333.45 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(3-methylbut-2-enylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).