1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

C14H17NO4S — CID 119357019

IUPAC1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C14H17NO4S/c1-19-10-4-2-5-11(8-10)20-9-13(16)15-7-3-6-12(15)14(17)18/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyWZBOGMPIVKGHBM-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.86
Rot. Bonds5

About 1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid

1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (PubChem CID 119357019) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
PubChem CID119357019
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(SCC(=O)N2CCCC2C(=O)O)c1
InChIInChI=1S/C14H17NO4S/c1-19-10-4-2-5-11(8-10)20-9-13(16)15-7-3-6-12(15)14(17)18/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,17,18)
InChIKeyWZBOGMPIVKGHBM-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

(2S,3S)-1-[2-(3-methoxyphenyl)sulfanylacetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115400
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 119634037
(2R)-1-[2-(3-methoxyphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 39165023
(2S,4S)-4-amino-1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 70754592
(2R)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688281
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
(2S)-1-[2-(3-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119366290
(2R)-1-[(2R)-2-(3-methoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 124591782
(2R)-1-[3-(2,5-dimethoxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119372093

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid (CID 119357019) is 1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is COc1cccc(SCC(=O)N2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WZBOGMPIVKGHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-10-4-2-5-11(8-10)20-9-13(16)15-7-3-6-12(15)14(17)18/h2,4-5,8,12H,3,6-7,9H2,1H3,(H,17,18).
What are the key properties of 1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid?
1-[2-(3-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-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119357019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).