4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid

C11H15NO2S — CID 164646285

IUPAC4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(Cc2ccsc2)CNCC1C(=O)O
InChIInChI=1S/C11H15NO2S/c1-11(4-8-2-3-15-6-8)7-12-5-9(11)10(13)14/h2-3,6,9,12H,4-5,7H2,1H3,(H,13,14)
InChIKeyOCRYTTQJMXXJOH-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.60
Rot. Bonds3

About 4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid

4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 164646285) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID164646285
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESCC1(Cc2ccsc2)CNCC1C(=O)O
InChIInChI=1S/C11H15NO2S/c1-11(4-8-2-3-15-6-8)7-12-5-9(11)10(13)14/h2-3,6,9,12H,4-5,7H2,1H3,(H,13,14)
InChIKeyOCRYTTQJMXXJOH-UHFFFAOYSA-N
XLogP1.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid (CID 164646285) is 4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid is CC1(Cc2ccsc2)CNCC1C(=O)O.
What is the InChIKey of 4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OCRYTTQJMXXJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-11(4-8-2-3-15-6-8)7-12-5-9(11)10(13)14/h2-3,6,9,12H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid?
4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164646285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).