5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid

C12H15NO3S — CID 117386436

IUPAC5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
SMILESCSc1c(O)cccc1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H15NO3S/c1-17-11-8(3-2-4-10(11)14)9-5-7(6-13-9)12(15)16/h2-4,7,9,13-14H,5-6H2,1H3,(H,15,16)
InChIKeyMRHMKGZQLLJYDB-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.85
Rot. Bonds3

About 5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid

5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117386436) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117386436
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
SMILESCSc1c(O)cccc1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H15NO3S/c1-17-11-8(3-2-4-10(11)14)9-5-7(6-13-9)12(15)16/h2-4,7,9,13-14H,5-6H2,1H3,(H,15,16)
InChIKeyMRHMKGZQLLJYDB-UHFFFAOYSA-N
XLogP1.85
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid (CID 117386436) is 5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid is CSc1c(O)cccc1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MRHMKGZQLLJYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-17-11-8(3-2-4-10(11)14)9-5-7(6-13-9)12(15)16/h2-4,7,9,13-14H,5-6H2,1H3,(H,15,16).
What are the key properties of 5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid?
5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 1.85, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxy-2-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117386436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).