4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid

C13H16N2O4S — CID 43359751

IUPAC4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C13H16N2O4S/c1-19-9-6-11(13(17)18)15(7-9)12(16)8-20-10-2-4-14-5-3-10/h2-5,9,11H,6-8H2,1H3,(H,17,18)
InChIKeyGJVPPWIYMGJWRS-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.87
Rot. Bonds5

About 4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid

4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 43359751) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID43359751
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)CSc2ccncc2)C1
InChIInChI=1S/C13H16N2O4S/c1-19-9-6-11(13(17)18)15(7-9)12(16)8-20-10-2-4-14-5-3-10/h2-5,9,11H,6-8H2,1H3,(H,17,18)
InChIKeyGJVPPWIYMGJWRS-UHFFFAOYSA-N
XLogP0.87
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414
1-[2-(2,4-dichlorophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43172327
4-methoxy-1-[2-(2-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 24694883
1-[2-(2-iodophenyl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 120534457
5-oxo-1-(2-pyridin-4-ylsulfanylacetyl)piperazine-2-carboxylic acid
CID 107432749
methyl 1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylate
CID 43422559
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43359724
4-methoxy-1-nonanoylpyrrolidine-2-carboxylic acid
CID 43359772
4-methoxy-1-(2-methoxypyridine-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43172298
(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 54469246
4-methoxy-1-(3-phenylprop-2-ynoyl)pyrrolidine-2-carboxylic acid
CID 24708728
4-methoxy-1-[2-(1-methylindazol-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 122108321

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid (CID 43359751) is 4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)CSc2ccncc2)C1.
What is the InChIKey of 4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is GJVPPWIYMGJWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-19-9-6-11(13(17)18)15(7-9)12(16)8-20-10-2-4-14-5-3-10/h2-5,9,11H,6-8H2,1H3,(H,17,18).
What are the key properties of 4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43359751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).