1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

C14H17NO4S — CID 43092846

IUPAC1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(SCC(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-19-10-4-6-11(7-5-10)20-9-13(16)15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyGDDKWEQGZGSGTM-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.86
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 43092846) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
PubChem CID43092846
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(SCC(=O)N2CCCC2C(=O)O)cc1
InChIInChI=1S/C14H17NO4S/c1-19-10-4-6-11(7-5-10)20-9-13(16)15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)
InChIKeyGDDKWEQGZGSGTM-UHFFFAOYSA-N
XLogP1.86
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 119175892
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
methyl 1-[2-(4-chlorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409923
methyl 1-[2-(4-fluorophenyl)sulfanylacetyl]pyrrolidine-2-carboxylate
CID 43409959
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
(2S)-1-(4-methoxybenzenecarbothioyl)pyrrolidine-2-carboxylic acid
CID 102501932
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 24691683
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 13208313
(2S)-1-[(4-methoxyphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 28509945

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (CID 43092846) is 1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is COc1ccc(SCC(=O)N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GDDKWEQGZGSGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-10-4-6-11(7-5-10)20-9-13(16)15-8-2-3-12(15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18).
What are the key properties of 1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43092846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).