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

C15H23NO3S — CID 163674926

IUPAC[(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC[C@@H](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/t13-,14?/m1/s1
InChIKeyJFVFDBVCVSQJHO-KWCCSABGSA-N
MW297.42 g/mol
LogP2.43
Rot. Bonds4

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

[(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate (PubChem CID 163674926) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is [(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
PubChem CID163674926
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name[(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2CC[C@@H](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/t13-,14?/m1/s1
InChIKeyJFVFDBVCVSQJHO-KWCCSABGSA-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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Frequently Asked Questions

What is the IUPAC name of [(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate (CID 163674926) is [(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2CC[C@@H](C)N(C)C2)cc1.
What is the InChIKey of [(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is JFVFDBVCVSQJHO-KWCCSABGSA-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/t13-,14?/m1/s1.
What are the key properties of [(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate?
[(6R)-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 [(6R)-1,6-dimethylpiperidin-3-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 163674926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).