(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate

C15H23NO3S — CID 76763610

IUPAC(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(C)N(C)C2)cc1
InChIInChI=1S/C15H23NO3S/c1-12-4-8-15(9-5-12)20(17,18)19-11-14-7-6-13(2)16(3)10-14/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3
InChIKeyJFVFDBVCVSQJHO-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.43
Rot. Bonds4

About (1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate

(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate (PubChem CID 76763610) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is (1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
PubChem CID76763610
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CCC(C)N(C)C2)cc1
InChIInChI=1S/C15H23NO3S/c1-12-4-8-15(9-5-12)20(17,18)19-11-14-7-6-13(2)16(3)10-14/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3
InChIKeyJFVFDBVCVSQJHO-UHFFFAOYSA-N
XLogP2.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-aminocyclohexyl)methyl 4-methylbenzenesulfonate
CID 87577879
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549085
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
[(1S,3S)-3-(trifluoromethyl)cyclopentyl]methyl 4-methylbenzenesulfonate
CID 134842633
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
tert-butyl formate;(1-methylpiperidin-4-yl)methyl 4-methylbenzenesulfonate
CID 143429984
[1-(azetidine-1-carbonyl)piperidin-4-yl]methyl 4-methylbenzenesulfonate
CID 135173250

Frequently Asked Questions

What is the IUPAC name of (1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate (CID 76763610) is (1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CCC(C)N(C)C2)cc1.
What is the InChIKey of (1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is JFVFDBVCVSQJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-12-4-8-15(9-5-12)20(17,18)19-11-14-7-6-13(2)16(3)10-14/h4-5,8-9,13-14H,6-7,10-11H2,1-3H3.
What are the key properties of (1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate?
(1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 297.42 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dimethylpiperidin-3-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 76763610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).