(2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate

C11H23NO3S — CID 86615874

IUPAC(2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate
SMILESCC(C)(COS(C)(=O)=O)CN1CCCCC1
InChIInChI=1S/C11H23NO3S/c1-11(2,10-15-16(3,13)14)9-12-7-5-4-6-8-12/h4-10H2,1-3H3
InChIKeyOCLYVWYURMNVRW-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.47
Rot. Bonds5

About (2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate

(2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate (PubChem CID 86615874) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is (2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate.

Molecular Properties

Compound Name(2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate
PubChem CID86615874
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name(2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate
SMILESCC(C)(COS(C)(=O)=O)CN1CCCCC1
InChIInChI=1S/C11H23NO3S/c1-11(2,10-15-16(3,13)14)9-12-7-5-4-6-8-12/h4-10H2,1-3H3
InChIKeyOCLYVWYURMNVRW-UHFFFAOYSA-N
XLogP1.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.47
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 (2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate?
The IUPAC name of (2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate (CID 86615874) is (2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate.
What is the SMILES notation for (2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate?
The canonical SMILES for (2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate is CC(C)(COS(C)(=O)=O)CN1CCCCC1.
What is the InChIKey of (2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate?
The InChIKey is OCLYVWYURMNVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(2,10-15-16(3,13)14)9-12-7-5-4-6-8-12/h4-10H2,1-3H3.
What are the key properties of (2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate?
(2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate has a molecular weight of 249.38 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-piperidin-1-ylpropyl) methanesulfonate is sourced from PubChem (CID 86615874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).