1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid

C13H17NO5S — CID 104937236

IUPAC1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1S(=O)(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-9-7-8-14(12(9)13(15)16)20(17,18)11-6-4-3-5-10(11)19-2/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)
InChIKeyUPFNAIZXTPMIKV-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.18
Rot. Bonds4

About 1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid

1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 104937236) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
PubChem CID104937236
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1ccccc1S(=O)(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-9-7-8-14(12(9)13(15)16)20(17,18)11-6-4-3-5-10(11)19-2/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)
InChIKeyUPFNAIZXTPMIKV-UHFFFAOYSA-N
XLogP1.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-1-(2-methoxyphenyl)sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122105449
1-(2-fluorophenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070159
4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43092681
(2S)-4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61144403
1-(2,5-dimethylphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid
CID 104937301
methyl 1-(2-methoxyphenyl)sulfonylpiperidine-2-carboxylate
CID 115279294
[1-(2-methoxyphenyl)sulfonyl-4-methylpiperidin-3-yl]methanamine
CID 114960870
3-(2-methoxyphenyl)sulfonyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63779714
3-methyl-1-pyridin-3-ylsulfonylpyrrolidine-2-carboxylic acid
CID 104937269
1-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776202
1-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]ethanone
CID 47104113
1-(5-fluoro-2-methylphenyl)sulfonyl-3-methylpiperidine-2-carboxylic acid
CID 107070018

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid (CID 104937236) is 1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid is COc1ccccc1S(=O)(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is UPFNAIZXTPMIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-9-7-8-14(12(9)13(15)16)20(17,18)11-6-4-3-5-10(11)19-2/h3-6,9,12H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid?
1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)sulfonyl-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104937236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).