5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid

C14H19NO2S — CID 117417962

IUPAC5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
SMILESCSc1cc(C)c(C)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C14H19NO2S/c1-8-4-11(13(18-3)5-9(8)2)12-6-10(7-15-12)14(16)17/h4-5,10,12,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyPMNZBZLDZCZKMG-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.76
Rot. Bonds3

About 5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid

5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117417962) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117417962
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
SMILESCSc1cc(C)c(C)cc1C1CC(C(=O)O)CN1
InChIInChI=1S/C14H19NO2S/c1-8-4-11(13(18-3)5-9(8)2)12-6-10(7-15-12)14(16)17/h4-5,10,12,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyPMNZBZLDZCZKMG-UHFFFAOYSA-N
XLogP2.76
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117342440
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117381968
5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117455786
5-(2,5-dihydroxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117346419
5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117499268
5-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412790
5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117457023
5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117499266
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117386436
5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117397530
5-(3,5-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117416973

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid (CID 117417962) is 5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid is CSc1cc(C)c(C)cc1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PMNZBZLDZCZKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-8-4-11(13(18-3)5-9(8)2)12-6-10(7-15-12)14(16)17/h4-5,10,12,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 265.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117417962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).