4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid

C16H21NO5S — CID 174646272

IUPAC4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C16H21NO5S/c1-3-14(13-6-4-12(2)5-7-13)23(21,22)17-10-8-16(20,9-11-17)15(18)19/h3-7,14,20H,1,8-11H2,2H3,(H,18,19)
InChIKeyXFEBLKKCCJDUAZ-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.46
Rot. Bonds5

About 4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid

4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid (PubChem CID 174646272) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid
PubChem CID174646272
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)N1CCC(O)(C(=O)O)CC1
InChIInChI=1S/C16H21NO5S/c1-3-14(13-6-4-12(2)5-7-13)23(21,22)17-10-8-16(20,9-11-17)15(18)19/h3-7,14,20H,1,8-11H2,2H3,(H,18,19)
InChIKeyXFEBLKKCCJDUAZ-UHFFFAOYSA-N
XLogP1.46
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid (CID 174646272) is 4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid is C=CC(c1ccc(C)cc1)S(=O)(=O)N1CCC(O)(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
The InChIKey is XFEBLKKCCJDUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-3-14(13-6-4-12(2)5-7-13)23(21,22)17-10-8-16(20,9-11-17)15(18)19/h3-7,14,20H,1,8-11H2,2H3,(H,18,19).
What are the key properties of 4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid?
4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 174646272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).