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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Related Compounds

3-ethyl-4-(thiophen-3-ylmethyl)piperidin-4-ol
CID 114510452
1-(azetidin-3-yl)-2-thiophen-3-ylethanone
CID 116583807
1-(thiophen-3-ylmethyl)cyclopropane-1-carboxylic acid
CID 66025291
1-(3-methylpiperidin-3-yl)-2-thiophen-3-ylethanone
CID 116569506
1-(azetidin-3-yl)-3-thiophen-3-ylpropan-2-one
CID 116582371
3-(azetidin-3-yl)-1-thiophen-3-ylbutan-2-one
CID 116680782
(2R)-2-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 2761943
[3-(thiophen-3-ylmethyl)pyrrolidin-3-yl]methanol
CID 66059230
2-methyl-1-(2-thiophen-3-ylacetyl)piperidine-4-carboxylic acid
CID 106742061
1-(3-ethylpyrrolidin-3-yl)-2-thiophen-3-ylethanone
CID 116570374
1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-thiophen-3-ylethanone
CID 66212657
1-(3-methylpyrrolidin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 116570036

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).