3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid

C14H19NO4S — CID 61226806

IUPAC3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(CCC(=O)O)cc2)C1
InChIInChI=1S/C14H19NO4S/c1-11-8-9-15(10-11)20(18,19)13-5-2-12(3-6-13)4-7-14(16)17/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,17)
InChIKeyUFXNWTZUXVAJMV-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.73
Rot. Bonds5

About 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid

3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid (PubChem CID 61226806) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
PubChem CID61226806
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(CCC(=O)O)cc2)C1
InChIInChI=1S/C14H19NO4S/c1-11-8-9-15(10-11)20(18,19)13-5-2-12(3-6-13)4-7-14(16)17/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,17)
InChIKeyUFXNWTZUXVAJMV-UHFFFAOYSA-N
XLogP1.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid
CID 61224448
2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
CID 61226405
N-[[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]methyl]ethanamine
CID 61227035
4-methyl-1-(4-propylphenyl)sulfonylpiperidine
CID 17375841
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
3-[4-(3-methylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 61225613
(3S,4R)-1-(4-butylphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135089062
4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzoic acid
CID 1132674
3-chloro-1-(4-propylphenyl)sulfonylpyrrolidine
CID 63400652
4-(3-methylpiperidin-1-yl)sulfonylbenzoic acid
CID 2770974
3-[4-(dimethylamino)phenyl]-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 24555453
1-[4-(3-chloropropyl)phenyl]sulfonyl-4-methylpiperidine
CID 28719601

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid?
The IUPAC name of 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid (CID 61226806) is 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid?
The canonical SMILES for 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid is CC1CCN(S(=O)(=O)c2ccc(CCC(=O)O)cc2)C1.
What is the InChIKey of 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid?
The InChIKey is UFXNWTZUXVAJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-11-8-9-15(10-11)20(18,19)13-5-2-12(3-6-13)4-7-14(16)17/h2-3,5-6,11H,4,7-10H2,1H3,(H,16,17).
What are the key properties of 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid?
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid is sourced from PubChem (CID 61226806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).