1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid

C16H21NO7S — CID 119355283

IUPAC1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C16H21NO7S/c1-23-13-4-3-12(9-14(13)24-2)25(21,22)8-6-15(18)17-7-5-11(10-17)16(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyYMZKQLGRKZQCKV-UHFFFAOYSA-N
MW371.41 g/mol
LogP0.80
Rot. Bonds7

About 1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid

1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355283) has the molecular formula C16H21NO7S and a molecular weight of 371.41 g/mol. Its IUPAC name is 1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119355283
Molecular FormulaC16H21NO7S
Molecular Weight371.41 g/mol
Exact Mass371.10
IUPAC Name1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)CCC(=O)N2CCC(C(=O)O)C2)cc1OC
InChIInChI=1S/C16H21NO7S/c1-23-13-4-3-12(9-14(13)24-2)25(21,22)8-6-15(18)17-7-5-11(10-17)16(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyYMZKQLGRKZQCKV-UHFFFAOYSA-N
XLogP0.80
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one;hydrochloride
CID 119637167
1-[3-(benzenesulfonyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 63005902
3-(3,4-dimethoxyphenyl)sulfonyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119490636
3-(3,4-dimethoxyphenyl)sulfonyl-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 110408454
3-(3,4-dimethoxyphenyl)sulfonyl-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 110416123
1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63031833
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125119780
3-(3,4-dimethoxyphenyl)sulfonyl-N-(2-oxo-2-piperidin-1-ylethyl)propanamide
CID 110633484
(3R)-1-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl]piperidine-3-carboxylic acid
CID 125130420
1-[(2S)-2-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfonylpropan-1-one
CID 125120163
3-(3,4-dimethoxyphenyl)sulfonyl-1-(3,5-dimethylmorpholin-4-yl)propan-1-one
CID 110631191
3-(3,4-dimethoxyphenyl)sulfonyl-1-(3-methylmorpholin-4-yl)propan-1-one
CID 110631062

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid (CID 119355283) is 1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid is COc1ccc(S(=O)(=O)CCC(=O)N2CCC(C(=O)O)C2)cc1OC.
What is the InChIKey of 1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YMZKQLGRKZQCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7S/c1-23-13-4-3-12(9-14(13)24-2)25(21,22)8-6-15(18)17-7-5-11(10-17)16(19)20/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid?
1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 371.41 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethoxyphenyl)sulfonylpropanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).