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

C16H23NO5S — CID 141134437

IUPAC4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCCC2(C)CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C16H23NO5S/c1-13-3-5-14(6-4-13)23(20,21)22-12-9-16(2)7-10-17(11-8-16)15(18)19/h3-6H,7-12H2,1-2H3,(H,18,19)
InChIKeyGDUGQMAJZFEFSS-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.87
Rot. Bonds5

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

4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid (PubChem CID 141134437) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
PubChem CID141134437
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OCCC2(C)CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C16H23NO5S/c1-13-3-5-14(6-4-13)23(20,21)22-12-9-16(2)7-10-17(11-8-16)15(18)19/h3-6H,7-12H2,1-2H3,(H,18,19)
InChIKeyGDUGQMAJZFEFSS-UHFFFAOYSA-N
XLogP2.87
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.87
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

3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
(3R)-3-[2-(4-methylphenyl)sulfonyloxyethyl]-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 146242734
4-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]ethoxy]piperidine-1-carboxylic acid
CID 174205880
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate
CID 174656480
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 87389318
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
4-oxopentyl 4-methylbenzenesulfonate
CID 12570315
9-(4-methylphenyl)sulfonyloxynonanoic acid
CID 167464565
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid (CID 141134437) is 4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OCCC2(C)CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
The InChIKey is GDUGQMAJZFEFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-13-3-5-14(6-4-13)23(20,21)22-12-9-16(2)7-10-17(11-8-16)15(18)19/h3-6H,7-12H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid has a molecular weight of 341.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141134437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).