1-piperidin-2-ylethyl methanesulfonate

C8H17NO3S — CID 87755562

IUPAC1-piperidin-2-ylethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1CCCCN1
InChIInChI=1S/C8H17NO3S/c1-7(12-13(2,10)11)8-5-3-4-6-9-8/h7-9H,3-6H2,1-2H3
InChIKeyRCCQGQLDXYRECC-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.49
Rot. Bonds3

About 1-piperidin-2-ylethyl methanesulfonate

1-piperidin-2-ylethyl methanesulfonate (PubChem CID 87755562) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 1-piperidin-2-ylethyl methanesulfonate.

Molecular Properties

Compound Name1-piperidin-2-ylethyl methanesulfonate
PubChem CID87755562
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name1-piperidin-2-ylethyl methanesulfonate
SMILESCC(OS(C)(=O)=O)C1CCCCN1
InChIInChI=1S/C8H17NO3S/c1-7(12-13(2,10)11)8-5-3-4-6-9-8/h7-9H,3-6H2,1-2H3
InChIKeyRCCQGQLDXYRECC-UHFFFAOYSA-N
XLogP0.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.49
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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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-2-ylethyl methanesulfonate?
The IUPAC name of 1-piperidin-2-ylethyl methanesulfonate (CID 87755562) is 1-piperidin-2-ylethyl methanesulfonate.
What is the SMILES notation for 1-piperidin-2-ylethyl methanesulfonate?
The canonical SMILES for 1-piperidin-2-ylethyl methanesulfonate is CC(OS(C)(=O)=O)C1CCCCN1.
What is the InChIKey of 1-piperidin-2-ylethyl methanesulfonate?
The InChIKey is RCCQGQLDXYRECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-7(12-13(2,10)11)8-5-3-4-6-9-8/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-piperidin-2-ylethyl methanesulfonate?
1-piperidin-2-ylethyl methanesulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-2-ylethyl methanesulfonate is sourced from PubChem (CID 87755562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).