5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid

C13H17NO2S — CID 117381968

IUPAC5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
SMILESCSc1cc(C2CC(C(=O)O)CN2)ccc1C
InChIInChI=1S/C13H17NO2S/c1-8-3-4-9(6-12(8)17-2)11-5-10(7-14-11)13(15)16/h3-4,6,10-11,14H,5,7H2,1-2H3,(H,15,16)
InChIKeyKGJXCSWBRZNHFM-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.45
Rot. Bonds3

About 5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid

5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117381968) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117381968
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
SMILESCSc1cc(C2CC(C(=O)O)CN2)ccc1C
InChIInChI=1S/C13H17NO2S/c1-8-3-4-9(6-12(8)17-2)11-5-10(7-14-11)13(15)16/h3-4,6,10-11,14H,5,7H2,1-2H3,(H,15,16)
InChIKeyKGJXCSWBRZNHFM-UHFFFAOYSA-N
XLogP2.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4,5-dimethyl-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117417962
5-(3-ethyl-4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117346736
5-(4-bromo-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117464706
5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117463493
5-[4-(difluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117354565
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
5-(3-propan-2-yloxyphenyl)pyrrolidine-3-carboxylic acid
CID 117376080
5-[2,3-bis(methylsulfanyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117455786
5-(3-methoxy-4-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117412803
5-(1H-indol-6-yl)pyrrolidine-3-carboxylic acid
CID 117332582
5-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)pyrrolidine-3-carboxylic acid
CID 117439869
5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117457023

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid (CID 117381968) is 5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid is CSc1cc(C2CC(C(=O)O)CN2)ccc1C.
What is the InChIKey of 5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KGJXCSWBRZNHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-8-3-4-9(6-12(8)17-2)11-5-10(7-14-11)13(15)16/h3-4,6,10-11,14H,5,7H2,1-2H3,(H,15,16).
What are the key properties of 5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.35 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-3-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117381968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).