[1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate

C11H23NO3S — CID 175320586

IUPAC[1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate
SMILESCC(C)CN1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2)8-12-6-4-11(5-7-12)9-15-16(3,13)14/h10-11H,4-9H2,1-3H3
InChIKeyMVRIHMUOELLUTN-UHFFFAOYSA-N
MW249.38 g/mol
LogP1.33
Rot. Bonds5

About [1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate

[1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate (PubChem CID 175320586) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is [1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate
PubChem CID175320586
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name[1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate
SMILESCC(C)CN1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C11H23NO3S/c1-10(2)8-12-6-4-11(5-7-12)9-15-16(3,13)14/h10-11H,4-9H2,1-3H3
InChIKeyMVRIHMUOELLUTN-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
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 [1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate?
The IUPAC name of [1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate (CID 175320586) is [1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate?
The canonical SMILES for [1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate is CC(C)CN1CCC(COS(C)(=O)=O)CC1.
What is the InChIKey of [1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate?
The InChIKey is MVRIHMUOELLUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10(2)8-12-6-4-11(5-7-12)9-15-16(3,13)14/h10-11H,4-9H2,1-3H3.
What are the key properties of [1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate?
[1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate has a molecular weight of 249.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylpropyl)piperidin-4-yl]methyl methanesulfonate is sourced from PubChem (CID 175320586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).