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

C15H21NO5S — CID 175969153

IUPAC4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC(C)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C15H21NO5S/c1-11-3-5-14(6-4-11)22(19,20)21-12(2)13-7-9-16(10-8-13)15(17)18/h3-6,12-13H,7-10H2,1-2H3,(H,17,18)
InChIKeyUKMWGFINTWMDAU-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.48
Rot. Bonds4

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

4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid (PubChem CID 175969153) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
PubChem CID175969153
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)OC(C)C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C15H21NO5S/c1-11-3-5-14(6-4-11)22(19,20)21-12(2)13-7-9-16(10-8-13)15(17)18/h3-6,12-13H,7-10H2,1-2H3,(H,17,18)
InChIKeyUKMWGFINTWMDAU-UHFFFAOYSA-N
XLogP2.48
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.48
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

piperidine-1-carboxylic acid;propan-2-yl 4-methylbenzenesulfonate
CID 174656480
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
4-[2-[3-(4-methylphenyl)sulfonyloxypropoxy]ethoxy]piperidine-1-carboxylic acid
CID 174205880
4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid
CID 134306947
4-[(1S)-1-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]oxy]ethyl]piperidine-1-carboxylic acid
CID 91186698
4-[1-[(4-methylphenyl)sulfonylamino]-3-phenylpropyl]piperidine-1-carboxylic acid
CID 175316522
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
3-oxobutan-2-yl 4-methylbenzenesulfonate
CID 11139291
4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid
CID 175389009
ethyl 2-(4-methylphenyl)sulfonyloxypropanoate
CID 562846
4-methyl-4-[2-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 141134437

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid (CID 175969153) is 4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)OC(C)C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
The InChIKey is UKMWGFINTWMDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11-3-5-14(6-4-11)22(19,20)21-12(2)13-7-9-16(10-8-13)15(17)18/h3-6,12-13H,7-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid?
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid has a molecular weight of 327.40 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 175969153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).