1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid

C11H15NO2S — CID 82391637

IUPAC1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C2CN(C)CC2C(=O)O)s1
InChIInChI=1S/C11H15NO2S/c1-7-3-4-10(15-7)8-5-12(2)6-9(8)11(13)14/h3-4,8-9H,5-6H2,1-2H3,(H,13,14)
InChIKeyIGFGTCZYWYYPQJ-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.79
Rot. Bonds2

About 1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid

1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid (PubChem CID 82391637) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid
PubChem CID82391637
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C2CN(C)CC2C(=O)O)s1
InChIInChI=1S/C11H15NO2S/c1-7-3-4-10(15-7)8-5-12(2)6-9(8)11(13)14/h3-4,8-9H,5-6H2,1-2H3,(H,13,14)
InChIKeyIGFGTCZYWYYPQJ-UHFFFAOYSA-N
XLogP1.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid (CID 82391637) is 1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid is Cc1ccc(C2CN(C)CC2C(=O)O)s1.
What is the InChIKey of 1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is IGFGTCZYWYYPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-7-3-4-10(15-7)8-5-12(2)6-9(8)11(13)14/h3-4,8-9H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid?
1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 82391637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).