3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid

C14H17NO5S — CID 76981309

IUPAC3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1S(=O)(=O)N1CCC(O)C1
InChIInChI=1S/C14H17NO5S/c1-10-2-3-11(4-5-14(17)18)8-13(10)21(19,20)15-7-6-12(16)9-15/h2-5,8,12,16H,6-7,9H2,1H3,(H,17,18)
InChIKeyRJFSWTTZBCAQJT-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.85
Rot. Bonds4

About 3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid

3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid (PubChem CID 76981309) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid
PubChem CID76981309
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid
SMILESCc1ccc(C=CC(=O)O)cc1S(=O)(=O)N1CCC(O)C1
InChIInChI=1S/C14H17NO5S/c1-10-2-3-11(4-5-14(17)18)8-13(10)21(19,20)15-7-6-12(16)9-15/h2-5,8,12,16H,6-7,9H2,1H3,(H,17,18)
InChIKeyRJFSWTTZBCAQJT-UHFFFAOYSA-N
XLogP0.85
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291641
1-(5-chloro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 62918645
1-(5-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 55130963
methyl 3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 62916612
(3S)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 79031477
(3R)-1-(2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 66291101
2-hydroxy-5-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylbenzoic acid
CID 62943562
2-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-4-methylbenzoic acid
CID 107215006
1-(4,5-difluoro-2-methylphenyl)sulfonylpyrrolidin-3-ol
CID 91604099
3-[3-(4-hydroxypiperidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 76907058
1-(5-bromo-2-methylphenyl)sulfonyl-4-methylpiperidin-3-ol
CID 103896903
3-[3-[cyclopropylmethyl(methyl)sulfamoyl]-4-methylphenyl]prop-2-enoic acid
CID 76907912

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid (CID 76981309) is 3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid is Cc1ccc(C=CC(=O)O)cc1S(=O)(=O)N1CCC(O)C1.
What is the InChIKey of 3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid?
The InChIKey is RJFSWTTZBCAQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-10-2-3-11(4-5-14(17)18)8-13(10)21(19,20)15-7-6-12(16)9-15/h2-5,8,12,16H,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid?
3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid has a molecular weight of 311.36 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-hydroxypyrrolidin-1-yl)sulfonyl-4-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76981309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).