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

C14H19NO5S — CID 61224448

IUPAC3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(OCCC(=O)O)cc2)C1
InChIInChI=1S/C14H19NO5S/c1-11-6-8-15(10-11)21(18,19)13-4-2-12(3-5-13)20-9-7-14(16)17/h2-5,11H,6-10H2,1H3,(H,16,17)
InChIKeyBMCKIXAOMQKKQH-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.57
Rot. Bonds6

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

3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid (PubChem CID 61224448) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid
PubChem CID61224448
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid
SMILESCC1CCN(S(=O)(=O)c2ccc(OCCC(=O)O)cc2)C1
InChIInChI=1S/C14H19NO5S/c1-11-6-8-15(10-11)21(18,19)13-4-2-12(3-5-13)20-9-7-14(16)17/h2-5,11H,6-10H2,1H3,(H,16,17)
InChIKeyBMCKIXAOMQKKQH-UHFFFAOYSA-N
XLogP1.57
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]acetic acid
CID 61226405
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenyl]propanoic acid
CID 61226806
3-(4-morpholin-4-ylsulfonylphenoxy)propanoic acid
CID 43314386
(3R)-1-[4-(2-methoxyethoxy)phenyl]sulfonylpyrrolidin-3-ol
CID 66291408
1-(4-propoxyphenyl)sulfonylpyrrolidin-3-ol
CID 62917470
(3S,4S)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135090575
[1-(4-propoxyphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 62371705
1-(4-fluorophenyl)sulfonyl-3-methylpyrrolidine
CID 61224457
(3S,5S)-3,5-dimethyl-1-(4-propoxyphenyl)sulfonylpiperidine
CID 2294126
(3R)-1-(4-ethoxyphenyl)sulfonylpyrrolidin-3-ol
CID 66291356
4-(3-methylbutoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 4948201
3-[4-(3-methylpyrrolidin-1-yl)sulfonylpyrazol-1-yl]propanoic acid
CID 61225613

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid?
The IUPAC name of 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid (CID 61224448) is 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid.
What is the SMILES notation for 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid?
The canonical SMILES for 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid is CC1CCN(S(=O)(=O)c2ccc(OCCC(=O)O)cc2)C1.
What is the InChIKey of 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid?
The InChIKey is BMCKIXAOMQKKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-11-6-8-15(10-11)21(18,19)13-4-2-12(3-5-13)20-9-7-14(16)17/h2-5,11H,6-10H2,1H3,(H,16,17).
What are the key properties of 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid?
3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylpyrrolidin-1-yl)sulfonylphenoxy]propanoic acid is sourced from PubChem (CID 61224448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).