2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid

C15H21NO5S — CID 57002173

IUPAC2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCCC2CCCCN2C(=O)O)cc1
InChIInChI=1S/C15H21NO5S/c1-12-5-7-14(8-6-12)22(19,20)21-11-9-13-4-2-3-10-16(13)15(17)18/h5-8,13H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyHSBSGTMNRQPSSI-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.62
Rot. Bonds5

About 2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid

2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid (PubChem CID 57002173) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
PubChem CID57002173
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCCC2CCCCN2C(=O)O)cc1
InChIInChI=1S/C15H21NO5S/c1-12-5-7-14(8-6-12)22(19,20)21-11-9-13-4-2-3-10-16(13)15(17)18/h5-8,13H,2-4,9-11H2,1H3,(H,17,18)
InChIKeyHSBSGTMNRQPSSI-UHFFFAOYSA-N
XLogP2.62
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 22867973
2-[(4-methylphenyl)sulfonylmethyl]pyrrolidine-1-carboxylic acid
CID 175772161
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]ethyl 4-methylbenzenesulfonate
CID 59042580
2-(2-methylsulfonyloxyethyl)pyrrolidine-1-carboxylic acid
CID 87391725
(2R,4R)-4-[2-(4-methylphenyl)sulfonyloxyethyl]-2-propan-2-ylpiperidine-1-carboxylic acid
CID 141194551
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
[2-(2-aminooxyethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 82044979
(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 146242734
methyl 3-[2-(4-methylphenyl)sulfonyloxyethyl]cyclobutane-1-carboxylate
CID 135394310
2-[(2-cyclohexyl-2-oxoethyl)amino]ethyl 4-methylbenzenesulfonate
CID 142756885
2-[(2R)-oxetan-2-yl]ethyl 4-methylbenzenesulfonate
CID 86732633
7-cyclohexylheptyl 4-methylbenzenesulfonate
CID 134943584

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid (CID 57002173) is 2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OCCC2CCCCN2C(=O)O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
The InChIKey is HSBSGTMNRQPSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-12-5-7-14(8-6-12)22(19,20)21-11-9-13-4-2-3-10-16(13)15(17)18/h5-8,13H,2-4,9-11H2,1H3,(H,17,18).
What are the key properties of 2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 57002173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).