(2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid

C11H15NO2S — CID 57318618

IUPAC(2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](Cc2ccsc2)CN1C(=O)O
InChIInChI=1S/C11H15NO2S/c1-8-4-10(6-12(8)11(13)14)5-9-2-3-15-7-9/h2-3,7-8,10H,4-6H2,1H3,(H,13,14)/t8-,10-/m1/s1
InChIKeyWIFKBAGXGKGHSS-PSASIEDQSA-N
MW225.31 g/mol
LogP2.68
Rot. Bonds2

About (2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid

(2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid (PubChem CID 57318618) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is (2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid
PubChem CID57318618
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name(2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid
SMILESC[C@@H]1C[C@H](Cc2ccsc2)CN1C(=O)O
InChIInChI=1S/C11H15NO2S/c1-8-4-10(6-12(8)11(13)14)5-9-2-3-15-7-9/h2-3,7-8,10H,4-6H2,1H3,(H,13,14)/t8-,10-/m1/s1
InChIKeyWIFKBAGXGKGHSS-PSASIEDQSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (3R)-3-thiophen-3-ylpyrrolidine-1-carboxylate
CID 164634089
tert-butyl (2S)-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 11064948
tert-butyl (2R)-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 53469666
tert-butyl (2R)-4-methylidene-2-thiophen-3-ylpyrrolidine-1-carboxylate
CID 131228499
4-(Thiophen-3-ylmethyl)piperidine-1-carboxylic acid
CID 21100687
4-(3-methylthiophen-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149838
(4S)-2-methyl-1-(2-sulfanylacetyl)-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
CID 56975604
(2R,4R)-2-methyl-4-(thiophen-2-ylmethyl)pyrrolidine-1-carboxylic acid
CID 57073182
(1S,4R)-2-methyl-1-[2-(sulfanylmethyl)butanoyl]-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid
CID 57082097
(2R,4R)-2-methyl-4-thiophen-3-ylpyrrolidine-1-carboxylic acid
CID 57207040
(4S)-1-(2-acetylsulfanylacetyl)-2-methyl-4-thiophen-2-ylpyrrolidin-1-ium-1-carboxylic acid
CID 57210945
(1S,4R)-1-[2-(acetylsulfanylmethyl)butanoyl]-2-methyl-4-thiophen-3-ylpyrrolidin-1-ium-1-carboxylic acid
CID 57213867

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid (CID 57318618) is (2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid is C[C@@H]1C[C@H](Cc2ccsc2)CN1C(=O)O.
What is the InChIKey of (2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is WIFKBAGXGKGHSS-PSASIEDQSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-4-10(6-12(8)11(13)14)5-9-2-3-15-7-9/h2-3,7-8,10H,4-6H2,1H3,(H,13,14)/t8-,10-/m1/s1.
What are the key properties of (2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid?
(2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 225.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-methyl-4-(thiophen-3-ylmethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 57318618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).